(4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C19H19BrClNO2 — CID 126196804

IUPAC(4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2OCCC[C@H]12
InChIInChI=1S/C19H19BrClNO2/c1-23-17-7-4-11(20)9-15(17)18-13-3-2-8-24-19(13)14-10-12(21)5-6-16(14)22-18/h4-7,9-10,13,18-19,22H,2-3,8H2,1H3/t13-,18-,19-/m1/s1
InChIKeySIGXAKNSBGNGFV-UPRAQXHNSA-N
MW408.72 g/mol
LogP5.75
Rot. Bonds2

About (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 126196804) has the molecular formula C19H19BrClNO2 and a molecular weight of 408.72 g/mol. Its IUPAC name is (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID126196804
Molecular FormulaC19H19BrClNO2
Molecular Weight408.72 g/mol
Exact Mass407.03
IUPAC Name(4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc(Br)cc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2OCCC[C@H]12
InChIInChI=1S/C19H19BrClNO2/c1-23-17-7-4-11(20)9-15(17)18-13-3-2-8-24-19(13)14-10-12(21)5-6-16(14)22-18/h4-7,9-10,13,18-19,22H,2-3,8H2,1H3/t13-,18-,19-/m1/s1
InChIKeySIGXAKNSBGNGFV-UPRAQXHNSA-N
XLogP5.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-bromo-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 75553036
(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92878413
5-(5-chloro-2-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912674
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900284
(3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7373943
(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7373947
(4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 26367808
5-(2-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912547
(4aR,5R,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11119990
(4aR,5S,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11748458
(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 129365866
4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid
CID 71745117

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 126196804) is (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is COc1ccc(Br)cc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2OCCC[C@H]12.
What is the InChIKey of (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is SIGXAKNSBGNGFV-UPRAQXHNSA-N. The full InChI is InChI=1S/C19H19BrClNO2/c1-23-17-7-4-11(20)9-15(17)18-13-3-2-8-24-19(13)14-10-12(21)5-6-16(14)22-18/h4-7,9-10,13,18-19,22H,2-3,8H2,1H3/t13-,18-,19-/m1/s1.
What are the key properties of (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 408.72 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 126196804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).