[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone

C26H32N2O3 — CID 54664870

IUPAC[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
SMILESCOc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)C1CCCCC1)[C@@H](CO)N2
InChIInChI=1S/C26H32N2O3/c1-31-24-10-6-5-9-19(24)18-11-12-22-21(15-18)25-20(23(16-29)27-22)13-14-28(25)26(30)17-7-3-2-4-8-17/h5-6,9-12,15,17,20,23,25,27,29H,2-4,7-8,13-14,16H2,1H3/t20-,23+,25-/m0/s1
InChIKeyCYCCLRLTJGJAOG-ZWSUVBHBSA-N
MW420.55 g/mol
LogP4.62
Rot. Bonds4

About [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone

[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone (PubChem CID 54664870) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
PubChem CID54664870
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
SMILESCOc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)C1CCCCC1)[C@@H](CO)N2
InChIInChI=1S/C26H32N2O3/c1-31-24-10-6-5-9-19(24)18-11-12-22-21(15-18)25-20(23(16-29)27-22)13-14-28(25)26(30)17-7-3-2-4-8-17/h5-6,9-12,15,17,20,23,25,27,29H,2-4,7-8,13-14,16H2,1H3/t20-,23+,25-/m0/s1
InChIKeyCYCCLRLTJGJAOG-ZWSUVBHBSA-N
XLogP4.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone?
The IUPAC name of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone (CID 54664870) is [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone is COc1ccccc1-c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)C1CCCCC1)[C@@H](CO)N2.
What is the InChIKey of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone?
The InChIKey is CYCCLRLTJGJAOG-ZWSUVBHBSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-31-24-10-6-5-9-19(24)18-11-12-22-21(15-18)25-20(23(16-29)27-22)13-14-28(25)26(30)17-7-3-2-4-8-17/h5-6,9-12,15,17,20,23,25,27,29H,2-4,7-8,13-14,16H2,1H3/t20-,23+,25-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone?
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone has a molecular weight of 420.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 54664870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).