(15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione

C28H20N8O2 — CID 91599166

IUPAC(15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione
SMILESO=C1CC2CC=C1C1=C2/C2=N/c3ccc([nH]3)NC3=N/C(=N/c4ccc([nH]4)NC1=N2)C1=C3C2=CC[C@@H]1CC2=O
InChIInChI=1S/C28H20N8O2/c37-15-9-11-1-3-13(15)23-21(11)25-31-17-5-7-20(29-17)34-28-24-14-4-2-12(10-16(14)38)22(24)26(36-28)32-18-6-8-19(30-18)33-27(23)35-25/h3-8,11-12H,1-2,9-10H2,(H4,29,30,31,32,33,34,35,36)/t11-,12?/m1/s1
InChIKeyHKWIMXJRUNZWEJ-JHJMLUEUSA-N
MW500.52 g/mol
LogP4.20
Rot. Bonds

About (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione

(15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione (PubChem CID 91599166) has the molecular formula C28H20N8O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione.

Molecular Properties

Compound Name(15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione
PubChem CID91599166
Molecular FormulaC28H20N8O2
Molecular Weight500.52 g/mol
Exact Mass500.17
IUPAC Name(15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione
SMILESO=C1CC2CC=C1C1=C2/C2=N/c3ccc([nH]3)NC3=N/C(=N/c4ccc([nH]4)NC1=N2)C1=C3C2=CC[C@@H]1CC2=O
InChIInChI=1S/C28H20N8O2/c37-15-9-11-1-3-13(15)23-21(11)25-31-17-5-7-20(29-17)34-28-24-14-4-2-12(10-16(14)38)22(24)26(36-28)32-18-6-8-19(30-18)33-27(23)35-25/h3-8,11-12H,1-2,9-10H2,(H4,29,30,31,32,33,34,35,36)/t11-,12?/m1/s1
InChIKeyHKWIMXJRUNZWEJ-JHJMLUEUSA-N
XLogP4.20
TPSA139.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione with MolForge

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Related Compounds

(15R)-31,32,33,36-tetrazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,9,11(16),12(35),17,19,21,23,26(30)-dodecaene-13,27-dione
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methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1305018
(4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
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(5R)-5-[dimethyl(phenyl)silyl]-2-phenylcyclohex-2-en-1-one
CID 102411598
9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061417
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
CID 136800587
6-(3-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
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(9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
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(4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
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CID 17064456

Frequently Asked Questions

What is the IUPAC name of (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione?
The IUPAC name of (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione (CID 91599166) is (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione.
What is the SMILES notation for (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione?
The canonical SMILES for (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione is O=C1CC2CC=C1C1=C2/C2=N/c3ccc([nH]3)NC3=N/C(=N/c4ccc([nH]4)NC1=N2)C1=C3C2=CC[C@@H]1CC2=O.
What is the InChIKey of (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione?
The InChIKey is HKWIMXJRUNZWEJ-JHJMLUEUSA-N. The full InChI is InChI=1S/C28H20N8O2/c37-15-9-11-1-3-13(15)23-21(11)25-31-17-5-7-20(29-17)34-28-24-14-4-2-12(10-16(14)38)22(24)26(36-28)32-18-6-8-19(30-18)33-27(23)35-25/h3-8,11-12H,1-2,9-10H2,(H4,29,30,31,32,33,34,35,36)/t11-,12?/m1/s1.
What are the key properties of (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione?
(15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione has a molecular weight of 500.52 g/mol, XLogP of 4.20, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-4,9,18,23,31,32,33,36-octazanonacyclo[24.2.2.212,15.13,24.15,8.110,17.119,22.02,25.011,16]hexatriaconta-2(25),3,5,7,10(33),11(16),12(35),17,19,21,24(31),26(30)-dodecaene-13,27-dione is sourced from PubChem (CID 91599166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).