5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one

C112H92N20O4 — CID 160673857

IUPAC5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one
SMILESC=C1Nc2cccc(c2)-c2cccc(c2)CCC(=O)NCc2cncc(c2)-c2ccc3[nH]nc1c3c2.CN1Cc2cccc(c2)-c2cccc(c2)NC(=O)c2n[nH]c3ccc(cc23)-c2cncc(c2)C1.Cn1ncc2c1CNCc1cccc(c1)-c1cccc(c1)NC(=O)c1n[nH]c3ccc-2cc13.O=C1Nc2cccc(c2)-c2cccc(c2)CCCc2cncc(c2)-c2ccc3[nH]nc1c3c2
InChIInChI=1S/C30H25N5O.C28H23N5O.C28H22N4O.C26H22N6O/c1-19-30-27-15-24(9-10-28(27)34-35-30)25-13-21(16-31-18-25)17-32-29(36)11-8-20-4-2-5-22(12-20)23-6-3-7-26(14-23)33-19;1-33-16-18-4-2-5-20(10-18)21-6-3-7-24(12-21)30-28(34)27-25-13-22(8-9-26(25)31-32-27)23-11-19(17-33)14-29-15-23;33-28-27-25-15-22(10-11-26(25)31-32-27)23-13-19(16-29-17-23)6-1-4-18-5-2-7-20(12-18)21-8-3-9-24(14-21)30-28;1-32-24-15-27-13-16-4-2-5-17(10-16)18-6-3-7-20(11-18)29-26(33)25-21-12-19(22(24)14-28-32)8-9-23(21)30-31-25/h2-7,9-10,12-16,18,33H,1,8,11,17H2,(H,32,36)(H,34,35);2-15H,16-17H2,1H3,(H,30,34)(H,31,32);2-3,5,7-17H,1,4,6H2,(H,30,33)(H,31,32);2-12,14,27H,13,15H2,1H3,(H,29,33)(H,30,31)
InChIKeyRNGXVYSEOYHIOX-UHFFFAOYSA-N
MW1782.10 g/mol
LogP21.95
Rot. Bonds

About 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one

5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one (PubChem CID 160673857) has the molecular formula C112H92N20O4 and a molecular weight of 1782.10 g/mol. Its IUPAC name is 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one.

Molecular Properties

Compound Name5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one
PubChem CID160673857
Molecular FormulaC112H92N20O4
Molecular Weight1782.10 g/mol
Exact Mass1780.76
IUPAC Name5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one
SMILESC=C1Nc2cccc(c2)-c2cccc(c2)CCC(=O)NCc2cncc(c2)-c2ccc3[nH]nc1c3c2.CN1Cc2cccc(c2)-c2cccc(c2)NC(=O)c2n[nH]c3ccc(cc23)-c2cncc(c2)C1.Cn1ncc2c1CNCc1cccc(c1)-c1cccc(c1)NC(=O)c1n[nH]c3ccc-2cc13.O=C1Nc2cccc(c2)-c2cccc(c2)CCCc2cncc(c2)-c2ccc3[nH]nc1c3c2
InChIInChI=1S/C30H25N5O.C28H23N5O.C28H22N4O.C26H22N6O/c1-19-30-27-15-24(9-10-28(27)34-35-30)25-13-21(16-31-18-25)17-32-29(36)11-8-20-4-2-5-22(12-20)23-6-3-7-26(14-23)33-19;1-33-16-18-4-2-5-20(10-18)21-6-3-7-24(12-21)30-28(34)27-25-13-22(8-9-26(25)31-32-27)23-11-19(17-33)14-29-15-23;33-28-27-25-15-22(10-11-26(25)31-32-27)23-13-19(16-29-17-23)6-1-4-18-5-2-7-20(12-18)21-8-3-9-24(14-21)30-28;1-32-24-15-27-13-16-4-2-5-17(10-16)18-6-3-7-20(11-18)29-26(33)25-21-12-19(22(24)14-28-32)8-9-23(21)30-31-25/h2-7,9-10,12-16,18,33H,1,8,11,17H2,(H,32,36)(H,34,35);2-15H,16-17H2,1H3,(H,30,34)(H,31,32);2-3,5,7-17H,1,4,6H2,(H,30,33)(H,31,32);2-12,14,27H,13,15H2,1H3,(H,29,33)(H,30,31)
InChIKeyRNGXVYSEOYHIOX-UHFFFAOYSA-N
XLogP21.95
TPSA314.91 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.10
LogP ≤ 521.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one?
The IUPAC name of 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one (CID 160673857) is 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one.
What is the SMILES notation for 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one?
The canonical SMILES for 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one is C=C1Nc2cccc(c2)-c2cccc(c2)CCC(=O)NCc2cncc(c2)-c2ccc3[nH]nc1c3c2.CN1Cc2cccc(c2)-c2cccc(c2)NC(=O)c2n[nH]c3ccc(cc23)-c2cncc(c2)C1.Cn1ncc2c1CNCc1cccc(c1)-c1cccc(c1)NC(=O)c1n[nH]c3ccc-2cc13.O=C1Nc2cccc(c2)-c2cccc(c2)CCCc2cncc(c2)-c2ccc3[nH]nc1c3c2.
What is the InChIKey of 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one?
The InChIKey is RNGXVYSEOYHIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O.C28H23N5O.C28H22N4O.C26H22N6O/c1-19-30-27-15-24(9-10-28(27)34-35-30)25-13-21(16-31-18-25)17-32-29(36)11-8-20-4-2-5-22(12-20)23-6-3-7-26(14-23)33-19;1-33-16-18-4-2-5-20(10-18)21-6-3-7-24(12-21)30-28(34)27-25-13-22(8-9-26(25)31-32-27)23-11-19(17-33)14-29-15-23;33-28-27-25-15-22(10-11-26(25)31-32-27)23-13-19(16-29-17-23)6-1-4-18-5-2-7-20(12-18)21-8-3-9-24(14-21)30-28;1-32-24-15-27-13-16-4-2-5-17(10-16)18-6-3-7-20(11-18)29-26(33)25-21-12-19(22(24)14-28-32)8-9-23(21)30-31-25/h2-7,9-10,12-16,18,33H,1,8,11,17H2,(H,32,36)(H,34,35);2-15H,16-17H2,1H3,(H,30,34)(H,31,32);2-3,5,7-17H,1,4,6H2,(H,30,33)(H,31,32);2-12,14,27H,13,15H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one?
5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one has a molecular weight of 1782.10 g/mol, XLogP of 21.95, 0 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,5,8,20,23,24-hexazahexacyclo[20.5.2.110,14.115,19.02,6.025,29]hentriaconta-1(28),2(6),3,10(31),11,13,15(30),16,18,22,25(29),26-dodecaen-21-one;23-methylidene-4,8,22,25,26-pentazahexacyclo[22.5.2.12,6.112,16.117,21.027,31]tetratriaconta-1(30),2,4,6(34),12(33),13,15,17(32),18,20,24,27(31),28-tridecaen-9-one;8-methyl-4,8,20,23,24-pentazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one;4,20,23,24-tetrazahexacyclo[20.5.2.12,6.110,14.115,19.025,29]dotriaconta-1(28),2,4,6(32),10(31),11,13,15(30),16,18,22,25(29),26-tridecaen-21-one is sourced from PubChem (CID 160673857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).