(2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C37H29N3O5 — CID 6640934

IUPAC(2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]3(c3ccccc3)[C@@H](c3c(O)ccc4ccccc34)C1=CC2
InChIInChI=1S/C37H29N3O5/c1-38-35(44)39-19-18-26-29(40(39)36(38)45)21-28-34(43)27(22-10-4-2-5-11-22)20-31(42)37(28,24-13-6-3-7-14-24)33(26)32-25-15-9-8-12-23(25)16-17-30(32)41/h2-18,20,28-29,33,41H,19,21H2,1H3/t28-,29+,33+,37-/m0/s1
InChIKeyPAKLWGVBOAMOPV-QSHGHKFQSA-N
MW595.66 g/mol
LogP4.67
Rot. Bonds3

About (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6640934) has the molecular formula C37H29N3O5 and a molecular weight of 595.66 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6640934
Molecular FormulaC37H29N3O5
Molecular Weight595.66 g/mol
Exact Mass595.21
IUPAC Name(2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]3(c3ccccc3)[C@@H](c3c(O)ccc4ccccc34)C1=CC2
InChIInChI=1S/C37H29N3O5/c1-38-35(44)39-19-18-26-29(40(39)36(38)45)21-28-34(43)27(22-10-4-2-5-11-22)20-31(42)37(28,24-13-6-3-7-14-24)33(26)32-25-15-9-8-12-23(25)16-17-30(32)41/h2-18,20,28-29,33,41H,19,21H2,1H3/t28-,29+,33+,37-/m0/s1
InChIKeyPAKLWGVBOAMOPV-QSHGHKFQSA-N
XLogP4.67
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.66
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone with MolForge

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Related Compounds

(2S,3S,8R,10R)-2-(3-hydroxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640871
2-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 4571454
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640901
(2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640832
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6661665
(2R,3S,8R,10R)-2-(2-hydroxy-4,6-dimethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640842
(2R,3S,8R,10R)-2-(2-hydroxy-4-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640839
(2S,3S,8R,10R)-2-(3-hydroxy-4-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640875
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639821
(2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640833
(2R,3S,8R,10R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6640854
2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 3518063

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6640934) is (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]3(c3ccccc3)[C@@H](c3c(O)ccc4ccccc34)C1=CC2.
What is the InChIKey of (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is PAKLWGVBOAMOPV-QSHGHKFQSA-N. The full InChI is InChI=1S/C37H29N3O5/c1-38-35(44)39-19-18-26-29(40(39)36(38)45)21-28-34(43)27(22-10-4-2-5-11-22)20-31(42)37(28,24-13-6-3-7-14-24)33(26)32-25-15-9-8-12-23(25)16-17-30(32)41/h2-18,20,28-29,33,41H,19,21H2,1H3/t28-,29+,33+,37-/m0/s1.
What are the key properties of (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 595.66 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8R,10R)-2-(2-hydroxynaphthalen-1-yl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6640934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).