(4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide

C24H30BrNO3 — CID 70624713

IUPAC(4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide
SMILESBr.COc1cc2c(cc1OC)[C@H]1[C@H](CCCN1CC1CC1)OC2c1ccccc1
InChIInChI=1S/C24H29NO3.BrH/c1-26-21-13-18-19(14-22(21)27-2)24(17-7-4-3-5-8-17)28-20-9-6-12-25(23(18)20)15-16-10-11-16;/h3-5,7-8,13-14,16,20,23-24H,6,9-12,15H2,1-2H3;1H/t20-,23-,24?;/m0./s1
InChIKeyHOSRJUHHZVZVCX-RWEWAFIKSA-N
MW460.41 g/mol
LogP5.32
Rot. Bonds5

About (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide

(4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide (PubChem CID 70624713) has the molecular formula C24H30BrNO3 and a molecular weight of 460.41 g/mol. Its IUPAC name is (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide.

Molecular Properties

Compound Name(4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide
PubChem CID70624713
Molecular FormulaC24H30BrNO3
Molecular Weight460.41 g/mol
Exact Mass459.14
IUPAC Name(4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide
SMILESBr.COc1cc2c(cc1OC)[C@H]1[C@H](CCCN1CC1CC1)OC2c1ccccc1
InChIInChI=1S/C24H29NO3.BrH/c1-26-21-13-18-19(14-22(21)27-2)24(17-7-4-3-5-8-17)28-20-9-6-12-25(23(18)20)15-16-10-11-16;/h3-5,7-8,13-14,16,20,23-24H,6,9-12,15H2,1-2H3;1H/t20-,23-,24?;/m0./s1
InChIKeyHOSRJUHHZVZVCX-RWEWAFIKSA-N
XLogP5.32
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide 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

1-(cyclopropylmethyl)-2-(3-methoxyphenyl)pyrrolidine
CID 23361278
(1R,3S)-6,7-dimethoxy-3-methyl-1-phenyl-3,4-dihydro-1H-isochromene
CID 129405533
(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 11899610
6-dibenzofuran-2-yl-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 5305593
(4aS,6S,10bS)-8,9-dimethoxy-6-(3,4,5-trimethoxyphenyl)-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 11943663
(2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 70169969
methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate
CID 7359699
(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 124886513
(1R)-6,7-dimethoxy-2-[(2R)-2-methylpyrrolidin-1-yl]-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 134925157
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
(4aR,6R,10bR)-6-(2,5-dimethoxyphenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 7357039

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide?
The IUPAC name of (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide (CID 70624713) is (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide.
What is the SMILES notation for (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide?
The canonical SMILES for (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide is Br.COc1cc2c(cc1OC)[C@H]1[C@H](CCCN1CC1CC1)OC2c1ccccc1.
What is the InChIKey of (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide?
The InChIKey is HOSRJUHHZVZVCX-RWEWAFIKSA-N. The full InChI is InChI=1S/C24H29NO3.BrH/c1-26-21-13-18-19(14-22(21)27-2)24(17-7-4-3-5-8-17)28-20-9-6-12-25(23(18)20)15-16-10-11-16;/h3-5,7-8,13-14,16,20,23-24H,6,9-12,15H2,1-2H3;1H/t20-,23-,24?;/m0./s1.
What are the key properties of (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide?
(4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide has a molecular weight of 460.41 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide is sourced from PubChem (CID 70624713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).