(2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one

C33H31N5O — CID 163770703

IUPAC(2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one
SMILESCN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=NC13CC1CC[C@]23C
InChIInChI=1S/C33H31N5O/c1-32-18-17-26-20-33(26,32)35-31-36(2)30(39)28-29(38(31)32)34-27(37(28)21-23-9-5-3-6-10-23)19-22-13-15-25(16-14-22)24-11-7-4-8-12-24/h3-16,26H,17-21H2,1-2H3/t26?,32-,33?/m0/s1
InChIKeyMGDXKZKAEQRSAP-KUSSWHHFSA-N
MW513.65 g/mol
LogP5.76
Rot. Bonds5

About (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one

(2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one (PubChem CID 163770703) has the molecular formula C33H31N5O and a molecular weight of 513.65 g/mol. Its IUPAC name is (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one.

Molecular Properties

Compound Name(2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one
PubChem CID163770703
Molecular FormulaC33H31N5O
Molecular Weight513.65 g/mol
Exact Mass513.25
IUPAC Name(2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one
SMILESCN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=NC13CC1CC[C@]23C
InChIInChI=1S/C33H31N5O/c1-32-18-17-26-20-33(26,32)35-31-36(2)30(39)28-29(38(31)32)34-27(37(28)21-23-9-5-3-6-10-23)19-22-13-15-25(16-14-22)24-11-7-4-8-12-24/h3-16,26H,17-21H2,1-2H3/t26?,32-,33?/m0/s1
InChIKeyMGDXKZKAEQRSAP-KUSSWHHFSA-N
XLogP5.76
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one?
The IUPAC name of (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one (CID 163770703) is (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one.
What is the SMILES notation for (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one?
The canonical SMILES for (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one is CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=NC13CC1CC[C@]23C.
What is the InChIKey of (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one?
The InChIKey is MGDXKZKAEQRSAP-KUSSWHHFSA-N. The full InChI is InChI=1S/C33H31N5O/c1-32-18-17-26-20-33(26,32)35-31-36(2)30(39)28-29(38(31)32)34-27(37(28)21-23-9-5-3-6-10-23)19-22-13-15-25(16-14-22)24-11-7-4-8-12-24/h3-16,26H,17-21H2,1-2H3/t26?,32-,33?/m0/s1.
What are the key properties of (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one?
(2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one has a molecular weight of 513.65 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-13-benzyl-2,10-dimethyl-14-[(4-phenylphenyl)methyl]-1,8,10,13,15-pentazapentacyclo[7.7.0.02,7.05,7.012,16]hexadeca-8,12(16),14-trien-11-one is sourced from PubChem (CID 163770703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).