(3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H18ClN3O4 — CID 40560359

IUPAC(3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N2
InChIInChI=1S/C20H18ClN3O4/c1-10-8-17(24(27)28)20-18(11(10)2)13-4-3-5-14(13)19(22-20)15-9-12(23(25)26)6-7-16(15)21/h3-4,6-9,13-14,19,22H,5H2,1-2H3/t13-,14+,19+/m1/s1
InChIKeyNDWFEYXCVFFONZ-TYILLQQXSA-N
MW399.83 g/mol
LogP5.60
Rot. Bonds3

About (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40560359) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID40560359
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name(3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N2
InChIInChI=1S/C20H18ClN3O4/c1-10-8-17(24(27)28)20-18(11(10)2)13-4-3-5-14(13)19(22-20)15-9-12(23(25)26)6-7-16(15)21/h3-4,6-9,13-14,19,22H,5H2,1-2H3/t13-,14+,19+/m1/s1
InChIKeyNDWFEYXCVFFONZ-TYILLQQXSA-N
XLogP5.60
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,9bR)-8,9-dimethyl-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316571
4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17240448
(3aS,4S,9bR)-8,9-dimethyl-6-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40560366
2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
CID 17240994
(3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316506
(3aS,9bR)-8,9-dimethyl-4-naphthalen-1-yl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17387443
6,7-dichloro-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240464
(3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179091
(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126178415
(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40636960
(3aR,4S,9bR)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373750
(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797607

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40560359) is (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)N2.
What is the InChIKey of (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NDWFEYXCVFFONZ-TYILLQQXSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-10-8-17(24(27)28)20-18(11(10)2)13-4-3-5-14(13)19(22-20)15-9-12(23(25)26)6-7-16(15)21/h3-4,6-9,13-14,19,22H,5H2,1-2H3/t13-,14+,19+/m1/s1.
What are the key properties of (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 399.83 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-4-(2-chloro-5-nitrophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40560359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).