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

C23H25N3O3 — CID 17244176

IUPACN-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C23H25N3O3/c1-23(2,3)25-22(27)15-9-12-20-19(13-15)17-5-4-6-18(17)21(24-20)14-7-10-16(11-8-14)26(28)29/h4-5,7-13,17-18,21,24H,6H2,1-3H3,(H,25,27)
InChIKeyPLPHKOTXIQDVSK-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.95
Rot. Bonds3

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

N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17244176) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
PubChem CID17244176
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C23H25N3O3/c1-23(2,3)25-22(27)15-9-12-20-19(13-15)17-5-4-6-18(17)21(24-20)14-7-10-16(11-8-14)26(28)29/h4-5,7-13,17-18,21,24H,6H2,1-3H3,(H,25,27)
InChIKeyPLPHKOTXIQDVSK-UHFFFAOYSA-N
XLogP4.95
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.95
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

(3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11907288
1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 2865967
4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11904057
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 30050150
N-[2-(diethylamino)ethyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17244185
(3aR,4S,9bS)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 30171432
(3aR,4S,9bR)-N-[(3,4-dimethylphenyl)methyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 99736739
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(3aS,4S,9bR)-8-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749932
N-tert-butyl-4-(4-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238335
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734461

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The IUPAC name of N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17244176) is N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The canonical SMILES for N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CC(C)(C)NC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The InChIKey is PLPHKOTXIQDVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)25-22(27)15-9-12-20-19(13-15)17-5-4-6-18(17)21(24-20)14-7-10-16(11-8-14)26(28)29/h4-5,7-13,17-18,21,24H,6H2,1-3H3,(H,25,27).
What are the key properties of N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17244176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).