(3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C28H27N3O3 — CID 30171432

IUPAC(3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1C
InChIInChI=1S/C28H27N3O3/c1-17-6-7-19(14-18(17)2)16-29-28(32)21-10-13-26-25(15-21)23-4-3-5-24(23)27(30-26)20-8-11-22(12-9-20)31(33)34/h3-4,6-15,23-24,27,30H,5,16H2,1-2H3,(H,29,32)/t23-,24+,27+/m0/s1
InChIKeyDHHKXFZQQNWVNJ-CLCZQPDDSA-N
MW453.54 g/mol
LogP5.97
Rot. Bonds5

About (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

(3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 30171432) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
PubChem CID30171432
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1C
InChIInChI=1S/C28H27N3O3/c1-17-6-7-19(14-18(17)2)16-29-28(32)21-10-13-26-25(15-21)23-4-3-5-24(23)27(30-26)20-8-11-22(12-9-20)31(33)34/h3-4,6-15,23-24,27,30H,5,16H2,1-2H3,(H,29,32)/t23-,24+,27+/m0/s1
InChIKeyDHHKXFZQQNWVNJ-CLCZQPDDSA-N
XLogP5.97
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,9bR)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 99736739
N-[2-(diethylamino)ethyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17244185
N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17244176
1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 2865967
(3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11907288
(3aR,4S,9bR)-8-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 99117289
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 30050150
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
N-ethyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238179
4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11904057

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The IUPAC name of (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 30171432) is (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.
What is the SMILES notation for (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The canonical SMILES for (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1C.
What is the InChIKey of (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The InChIKey is DHHKXFZQQNWVNJ-CLCZQPDDSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-17-6-7-19(14-18(17)2)16-29-28(32)21-10-13-26-25(15-21)23-4-3-5-24(23)27(30-26)20-8-11-22(12-9-20)31(33)34/h3-4,6-15,23-24,27,30H,5,16H2,1-2H3,(H,29,32)/t23-,24+,27+/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
(3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 30171432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).