methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

C29H27BrClNO4 — CID 126156396

IUPACmethyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)N[C@H](c1cc(Br)c(OCc3ccccc3Cl)c(OC)c1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C29H27BrClNO4/c1-16-19(29(33)35-3)11-12-22-20-8-6-9-21(20)27(32-26(16)22)18-13-23(30)28(25(14-18)34-2)36-15-17-7-4-5-10-24(17)31/h4-8,10-14,20-21,27,32H,9,15H2,1-3H3/t20-,21-,27-/m1/s1
InChIKeyAGTXMXLQUHZJQT-LGVUCKNBSA-N
MW568.90 g/mol
LogP7.61
Rot. Bonds6

About methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (PubChem CID 126156396) has the molecular formula C29H27BrClNO4 and a molecular weight of 568.90 g/mol. Its IUPAC name is methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
PubChem CID126156396
Molecular FormulaC29H27BrClNO4
Molecular Weight568.90 g/mol
Exact Mass567.08
IUPAC Namemethyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)N[C@H](c1cc(Br)c(OCc3ccccc3Cl)c(OC)c1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C29H27BrClNO4/c1-16-19(29(33)35-3)11-12-22-20-8-6-9-21(20)27(32-26(16)22)18-13-23(30)28(25(14-18)34-2)36-15-17-7-4-5-10-24(17)31/h4-8,10-14,20-21,27,32H,9,15H2,1-3H3/t20-,21-,27-/m1/s1
InChIKeyAGTXMXLQUHZJQT-LGVUCKNBSA-N
XLogP7.61
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.90
LogP ≤ 57.61
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'}

Analyze methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate with MolForge

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Related Compounds

methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 21229991
(3aR,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126166698
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126166695
(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 126160450
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126172553
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193666
(3aR,4R,9bS)-8-bromo-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157596
(3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157603
(3aS,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173775
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173773
(3aS,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160321
(3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160307

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The IUPAC name of methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (CID 126156396) is methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The canonical SMILES for methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is COC(=O)c1ccc2c(c1C)N[C@H](c1cc(Br)c(OCc3ccccc3Cl)c(OC)c1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The InChIKey is AGTXMXLQUHZJQT-LGVUCKNBSA-N. The full InChI is InChI=1S/C29H27BrClNO4/c1-16-19(29(33)35-3)11-12-22-20-8-6-9-21(20)27(32-26(16)22)18-13-23(30)28(25(14-18)34-2)36-15-17-7-4-5-10-24(17)31/h4-8,10-14,20-21,27,32H,9,15H2,1-3H3/t20-,21-,27-/m1/s1.
What are the key properties of methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate has a molecular weight of 568.90 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is sourced from PubChem (CID 126156396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).