N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C21H21N3O3 — CID 17240410

IUPACN,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc([N+](=O)[O-])c1)N2
InChIInChI=1S/C21H21N3O3/c1-23(2)21(25)14-9-10-19-18(12-14)16-7-4-8-17(16)20(22-19)13-5-3-6-15(11-13)24(26)27/h3-7,9-12,16-17,20,22H,8H2,1-2H3
InChIKeyAUKUFOUFZKPBJI-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.12
Rot. Bonds3

About N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17240410) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
PubChem CID17240410
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc([N+](=O)[O-])c1)N2
InChIInChI=1S/C21H21N3O3/c1-23(2)21(25)14-9-10-19-18(12-14)16-7-4-8-17(16)20(22-19)13-5-3-6-15(11-13)24(26)27/h3-7,9-12,16-17,20,22H,8H2,1-2H3
InChIKeyAUKUFOUFZKPBJI-UHFFFAOYSA-N
XLogP4.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
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

1-[(3aS,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 740603
(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6941624
methyl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6958972
methyl (3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734688
(3aS,4S,9bR)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1369481
(3aS,4R,9bS)-8-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322770
[(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone
CID 11900701
[(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone
CID 7371218
N-[(3aS,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 40521538
[(3aR,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 7396345
[(3aS,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1310745
N,N-dimethyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17243270

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The IUPAC name of N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17240410) is N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The canonical SMILES for N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc([N+](=O)[O-])c1)N2.
What is the InChIKey of N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The InChIKey is AUKUFOUFZKPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23(2)21(25)14-9-10-19-18(12-14)16-7-4-8-17(16)20(22-19)13-5-3-6-15(11-13)24(26)27/h3-7,9-12,16-17,20,22H,8H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17240410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).