(15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C25H22N2O3 — CID 1041608

IUPAC(15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@]1(C)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C25H22N2O3/c1-15-11-12-16(27(29)30)13-22(15)26-24(28)25(2)14-21-17-7-3-5-9-19(17)23(25)20-10-6-4-8-18(20)21/h3-13,21,23H,14H2,1-2H3,(H,26,28)/t21?,23?,25-/m0/s1
InChIKeyBNLGQOBZYBKGHG-GCKKQHTFSA-N
MW398.46 g/mol
LogP5.53
Rot. Bonds3

About (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

(15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 1041608) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name(15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID1041608
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@]1(C)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C25H22N2O3/c1-15-11-12-16(27(29)30)13-22(15)26-24(28)25(2)14-21-17-7-3-5-9-19(17)23(25)20-10-6-4-8-18(20)21/h3-13,21,23H,14H2,1-2H3,(H,26,28)/t21?,23?,25-/m0/s1
InChIKeyBNLGQOBZYBKGHG-GCKKQHTFSA-N
XLogP5.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Related Compounds

2-amino-1-methyl-N-(2-methyl-5-nitrophenyl)cyclopentane-1-carboxamide
CID 82765923
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
2,2-dichloro-1-methyl-N-(2-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 43004763
(15R)-N-(2,4-dimethoxyphenyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1298429
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
N-(5-cyano-4,6-dimethyl-2-pyridinyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596316
N-(2,3-dimethoxyphenyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23595977
(15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 58594241
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
4-(chloromethyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 22291073
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885

Frequently Asked Questions

What is the IUPAC name of (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 1041608) is (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@]1(C)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is BNLGQOBZYBKGHG-GCKKQHTFSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-15-11-12-16(27(29)30)13-22(15)26-24(28)25(2)14-21-17-7-3-5-9-19(17)23(25)20-10-6-4-8-18(20)21/h3-13,21,23H,14H2,1-2H3,(H,26,28)/t21?,23?,25-/m0/s1.
What are the key properties of (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
(15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-methyl-N-(2-methyl-5-nitrophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 1041608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).