N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C23H25N3O3 — CID 17241643

IUPACN-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1[N+](=O)[O-])N2
InChIInChI=1S/C23H25N3O3/c1-2-3-13-24-23(27)15-11-12-20-19(14-15)16-8-6-9-17(16)22(25-20)18-7-4-5-10-21(18)26(28)29/h4-8,10-12,14,16-17,22,25H,2-3,9,13H2,1H3,(H,24,27)
InChIKeyIGAJWHHEQCTSBK-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.95
Rot. Bonds6

About N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17241643) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
PubChem CID17241643
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1[N+](=O)[O-])N2
InChIInChI=1S/C23H25N3O3/c1-2-3-13-24-23(27)15-11-12-20-19(14-15)16-8-6-9-17(16)22(25-20)18-7-4-5-10-21(18)26(28)29/h4-8,10-12,14,16-17,22,25H,2-3,9,13H2,1H3,(H,24,27)
InChIKeyIGAJWHHEQCTSBK-UHFFFAOYSA-N
XLogP4.95
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', '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

N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17240880
N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17243423
(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7106225
3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895146
3-[[4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 5297727
(3aR,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7070699
(3aR,4S,9bR)-8-methoxy-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677993
(3aS,4R,9bS)-8-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6593794
(3aR,4R,9bR)-8-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832325
8-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241531
N-[2-(diethylamino)ethyl]-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17244185
4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241512

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The IUPAC name of N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17241643) is N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.
What is the SMILES notation for N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The canonical SMILES for N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1[N+](=O)[O-])N2.
What is the InChIKey of N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
The InChIKey is IGAJWHHEQCTSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-3-13-24-23(27)15-11-12-20-19(14-15)16-8-6-9-17(16)22(25-20)18-7-4-5-10-21(18)26(28)29/h4-8,10-12,14,16-17,22,25H,2-3,9,13H2,1H3,(H,24,27).
What are the key properties of N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?
N-butyl-4-(2-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, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17241643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).