[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone

C26H27N3O3 — CID 134829893

IUPAC[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@H](CO)N3C)c1
InChIInChI=1S/C26H27N3O3/c1-28-23-10-9-18(17-6-5-7-19(14-17)32-2)15-21(23)25-20(24(28)16-30)11-13-29(25)26(31)22-8-3-4-12-27-22/h3-10,12,14-15,20,24-25,30H,11,13,16H2,1-2H3/t20-,24-,25-/m0/s1
InChIKeyKXMGPCKJZGWORZ-OPXMRZJTSA-N
MW429.52 g/mol
LogP3.77
Rot. Bonds4

About [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone

[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone (PubChem CID 134829893) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
PubChem CID134829893
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@H](CO)N3C)c1
InChIInChI=1S/C26H27N3O3/c1-28-23-10-9-18(17-6-5-7-19(14-17)32-2)15-21(23)25-20(24(28)16-30)11-13-29(25)26(31)22-8-3-4-12-27-22/h3-10,12,14-15,20,24-25,30H,11,13,16H2,1-2H3/t20-,24-,25-/m0/s1
InChIKeyKXMGPCKJZGWORZ-OPXMRZJTSA-N
XLogP3.77
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665721
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665658
[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 134829710
(3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54666099
[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 134829821
[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 54666261
[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 134829866
[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666141
[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665705
3-[(3aS,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(pyridine-4-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665526
1-[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665731
(3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 134829867

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone (CID 134829893) is [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone is COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@H](CO)N3C)c1.
What is the InChIKey of [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is KXMGPCKJZGWORZ-OPXMRZJTSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-28-23-10-9-18(17-6-5-7-19(14-17)32-2)15-21(23)25-20(24(28)16-30)11-13-29(25)26(31)22-8-3-4-12-27-22/h3-10,12,14-15,20,24-25,30H,11,13,16H2,1-2H3/t20-,24-,25-/m0/s1.
What are the key properties of [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 429.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 134829893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).