3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione

C83H67N15O6 — CID 158642603

IUPAC3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione
SMILESCc1cc(=O)n2nc1-c1cccc(c1)CCn1c(nc3ccccc31)NC(=O)c1cccc(c1)C2.Cc1ccc2cc1-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)Nc1nc3ccccc3n1C2.Cc1ccc2cc1-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)Nc1nc3ccccc3n1CC2
InChIInChI=1S/2C28H23N5O2.C27H21N5O2/c1-18-14-25(34)33-17-20-7-5-9-22(16-20)27(35)30-28-29-23-10-2-3-11-24(23)32(28)13-12-19-6-4-8-21(15-19)26(18)31-33;1-18-9-10-19-13-14-32-25-8-3-2-7-24(25)29-28(32)30-27(35)21-6-4-5-20(15-21)17-33-26(34)12-11-23(31-33)22(18)16-19;1-17-9-10-19-14-21(17)22-11-12-25(33)32(30-22)16-18-5-4-6-20(13-18)26(34)29-27-28-23-7-2-3-8-24(23)31(27)15-19/h2-11,14-16H,12-13,17H2,1H3,(H,29,30,35);2-12,15-16H,13-14,17H2,1H3,(H,29,30,35);2-14H,15-16H2,1H3,(H,28,29,34)
InChIKeyIAOPRGDETZJSQT-UHFFFAOYSA-N
MW1370.55 g/mol
LogP13.08
Rot. Bonds

About 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione

3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione (PubChem CID 158642603) has the molecular formula C83H67N15O6 and a molecular weight of 1370.55 g/mol. Its IUPAC name is 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione.

Molecular Properties

Compound Name3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione
PubChem CID158642603
Molecular FormulaC83H67N15O6
Molecular Weight1370.55 g/mol
Exact Mass1369.54
IUPAC Name3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione
SMILESCc1cc(=O)n2nc1-c1cccc(c1)CCn1c(nc3ccccc31)NC(=O)c1cccc(c1)C2.Cc1ccc2cc1-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)Nc1nc3ccccc3n1C2.Cc1ccc2cc1-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)Nc1nc3ccccc3n1CC2
InChIInChI=1S/2C28H23N5O2.C27H21N5O2/c1-18-14-25(34)33-17-20-7-5-9-22(16-20)27(35)30-28-29-23-10-2-3-11-24(23)32(28)13-12-19-6-4-8-21(15-19)26(18)31-33;1-18-9-10-19-13-14-32-25-8-3-2-7-24(25)29-28(32)30-27(35)21-6-4-5-20(15-21)17-33-26(34)12-11-23(31-33)22(18)16-19;1-17-9-10-19-14-21(17)22-11-12-25(33)32(30-22)16-18-5-4-6-20(13-18)26(34)29-27-28-23-7-2-3-8-24(23)31(27)15-19/h2-11,14-16H,12-13,17H2,1H3,(H,29,30,35);2-12,15-16H,13-14,17H2,1H3,(H,29,30,35);2-14H,15-16H2,1H3,(H,28,29,34)
InChIKeyIAOPRGDETZJSQT-UHFFFAOYSA-N
XLogP13.08
TPSA245.43 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.55
LogP ≤ 513.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione?
The IUPAC name of 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione (CID 158642603) is 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione.
What is the SMILES notation for 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione?
The canonical SMILES for 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione is Cc1cc(=O)n2nc1-c1cccc(c1)CCn1c(nc3ccccc31)NC(=O)c1cccc(c1)C2.Cc1ccc2cc1-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)Nc1nc3ccccc3n1C2.Cc1ccc2cc1-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)Nc1nc3ccccc3n1CC2.
What is the InChIKey of 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione?
The InChIKey is IAOPRGDETZJSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H23N5O2.C27H21N5O2/c1-18-14-25(34)33-17-20-7-5-9-22(16-20)27(35)30-28-29-23-10-2-3-11-24(23)32(28)13-12-19-6-4-8-21(15-19)26(18)31-33;1-18-9-10-19-13-14-32-25-8-3-2-7-24(25)29-28(32)30-27(35)21-6-4-5-20(15-21)17-33-26(34)12-11-23(31-33)22(18)16-19;1-17-9-10-19-14-21(17)22-11-12-25(33)32(30-22)16-18-5-4-6-20(13-18)26(34)29-27-28-23-7-2-3-8-24(23)31(27)15-19/h2-11,14-16H,12-13,17H2,1H3,(H,29,30,35);2-12,15-16H,13-14,17H2,1H3,(H,29,30,35);2-14H,15-16H2,1H3,(H,28,29,34).
What are the key properties of 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione?
3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione has a molecular weight of 1370.55 g/mol, XLogP of 13.08, 0 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;29-methyl-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione;3-methyl-8,15,17,25,29-pentazahexacyclo[23.3.1.12,6.119,23.08,16.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,15,19,21,23(30),27-dodecaene-18,26-dione is sourced from PubChem (CID 158642603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).