(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C20H15Cl2N2O3- — CID 6996575

IUPAC(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C(Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2N2O3/c21-10-4-6-14(16(22)8-10)19(25)23-11-5-7-17-15(9-11)12-2-1-3-13(12)18(24-17)20(26)27/h1-2,4-9,12-13,18,24H,3H2,(H,23,25)(H,26,27)/p-1/t12-,13-,18+/m1/s1
InChIKeyFXXMVOQVYPYDOI-VFVRVIDISA-M
MW402.26 g/mol
LogP3.45
Rot. Bonds3

About (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 6996575) has the molecular formula C20H15Cl2N2O3- and a molecular weight of 402.26 g/mol. Its IUPAC name is (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID6996575
Molecular FormulaC20H15Cl2N2O3-
Molecular Weight402.26 g/mol
Exact Mass401.05
IUPAC Name(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C(Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2N2O3/c21-10-4-6-14(16(22)8-10)19(25)23-11-5-7-17-15(9-11)12-2-1-3-13(12)18(24-17)20(26)27/h1-2,4-9,12-13,18,24H,3H2,(H,23,25)(H,26,27)/p-1/t12-,13-,18+/m1/s1
InChIKeyFXXMVOQVYPYDOI-VFVRVIDISA-M
XLogP3.45
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.45
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'}

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Related Compounds

N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 1115707
(3aR,4R,9bS)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7433756
N-[(3aR,4R,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 6963432
(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7200351
(3aS,4S,9bR)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11861403
N-tert-butyl-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241505
2,4-dichloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 63252988
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 30050150
N-[4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
CID 17240732
2-methyl-N-[4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]propanamide
CID 17239154
(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-N-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 46890751
2,4-dichloro-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
CID 63283086

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 6996575) is (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is O=C(Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N2)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is FXXMVOQVYPYDOI-VFVRVIDISA-M. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-10-4-6-14(16(22)8-10)19(25)23-11-5-7-17-15(9-11)12-2-1-3-13(12)18(24-17)20(26)27/h1-2,4-9,12-13,18,24H,3H2,(H,23,25)(H,26,27)/p-1/t12-,13-,18+/m1/s1.
What are the key properties of (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 402.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 6996575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).