(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

C27H35N3O4 — CID 91414122

IUPAC(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCN1C(=O)C(C(=O)NCc2cccc([N+](=O)[O-])c2)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C27H35N3O4/c1-26-12-5-8-21(26)19-9-10-23-27(2,22(19)11-13-26)15-20(25(32)29(23)3)24(31)28-16-17-6-4-7-18(14-17)30(33)34/h4,6-7,14-15,19,21-23H,5,8-13,16H2,1-3H3,(H,28,31)/t19-,21-,22+,23?,26-,27+/m0/s1
InChIKeyTWSFGRPSJRKQFB-RZCVHGIQSA-N
MW465.59 g/mol
LogP4.61
Rot. Bonds4

About (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 91414122) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
PubChem CID91414122
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCN1C(=O)C(C(=O)NCc2cccc([N+](=O)[O-])c2)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C27H35N3O4/c1-26-12-5-8-21(26)19-9-10-23-27(2,22(19)11-13-26)15-20(25(32)29(23)3)24(31)28-16-17-6-4-7-18(14-17)30(33)34/h4,6-7,14-15,19,21-23H,5,8-13,16H2,1-3H3,(H,28,31)/t19-,21-,22+,23?,26-,27+/m0/s1
InChIKeyTWSFGRPSJRKQFB-RZCVHGIQSA-N
XLogP4.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 91414122) is (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is CN1C(=O)C(C(=O)NCc2cccc([N+](=O)[O-])c2)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is TWSFGRPSJRKQFB-RZCVHGIQSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-26-12-5-8-21(26)19-9-10-23-27(2,22(19)11-13-26)15-20(25(32)29(23)3)24(31)28-16-17-6-4-7-18(14-17)30(33)34/h4,6-7,14-15,19,21-23H,5,8-13,16H2,1-3H3,(H,28,31)/t19-,21-,22+,23?,26-,27+/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 91414122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).