4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C22H22ClN3O4 — CID 17240246

IUPAC4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCOCCNC(=O)c1cccc2c1NC(c1ccc(Cl)c([N+](=O)[O-])c1)C1CC=CC21
InChIInChI=1S/C22H22ClN3O4/c1-30-11-10-24-22(27)17-7-3-6-16-14-4-2-5-15(14)20(25-21(16)17)13-8-9-18(23)19(12-13)26(28)29/h2-4,6-9,12,14-15,20,25H,5,10-11H2,1H3,(H,24,27)
InChIKeyAVPLTBQWZCPHJR-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.45
Rot. Bonds6

About 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17240246) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
PubChem CID17240246
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCOCCNC(=O)c1cccc2c1NC(c1ccc(Cl)c([N+](=O)[O-])c1)C1CC=CC21
InChIInChI=1S/C22H22ClN3O4/c1-30-11-10-24-22(27)17-7-3-6-16-14-4-2-5-15(14)20(25-21(16)17)13-8-9-18(23)19(12-13)26(28)29/h2-4,6-9,12,14-15,20,25H,5,10-11H2,1H3,(H,24,27)
InChIKeyAVPLTBQWZCPHJR-UHFFFAOYSA-N
XLogP4.45
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17240867
(3aS,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656441
6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240124
(3aS,4R,9bS)-6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100240
(3aR,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100430
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123445
(3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656412
4-(4-fluorophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17243879
(3aS,4R,9bS)-6,7-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100400
N-(2-methoxyethyl)-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17243579
N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17236980
N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241578

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17240246) is 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is COCCNC(=O)c1cccc2c1NC(c1ccc(Cl)c([N+](=O)[O-])c1)C1CC=CC21.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The InChIKey is AVPLTBQWZCPHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-30-11-10-24-22(27)17-7-3-6-16-14-4-2-5-15(14)20(25-21(16)17)13-8-9-18(23)19(12-13)26(28)29/h2-4,6-9,12,14-15,20,25H,5,10-11H2,1H3,(H,24,27).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-N-(2-methoxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17240246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).