(3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C25H31N3O2 — CID 54665474

IUPAC(3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@H]1CO
InChIInChI=1S/C25H31N3O2/c1-27-22-12-11-18(17-7-3-2-4-8-17)15-21(22)24-20(23(27)16-29)13-14-28(24)25(30)26-19-9-5-6-10-19/h2-4,7-8,11-12,15,19-20,23-24,29H,5-6,9-10,13-14,16H2,1H3,(H,26,30)/t20-,23+,24-/m0/s1
InChIKeyVPPSXNQJMZMNKY-ZTCOLXNVSA-N
MW405.54 g/mol
LogP4.18
Rot. Bonds3

About (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54665474) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54665474
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@H]1CO
InChIInChI=1S/C25H31N3O2/c1-27-22-12-11-18(17-7-3-2-4-8-17)15-21(22)24-20(23(27)16-29)13-14-28(24)25(30)26-19-9-5-6-10-19/h2-4,7-8,11-12,15,19-20,23-24,29H,5-6,9-10,13-14,16H2,1H3,(H,26,30)/t20-,23+,24-/m0/s1
InChIKeyVPPSXNQJMZMNKY-ZTCOLXNVSA-N
XLogP4.18
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54665474) is (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@H]1CO.
What is the InChIKey of (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is VPPSXNQJMZMNKY-ZTCOLXNVSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-27-22-12-11-18(17-7-3-2-4-8-17)15-21(22)24-20(23(27)16-29)13-14-28(24)25(30)26-19-9-5-6-10-19/h2-4,7-8,11-12,15,19-20,23-24,29H,5-6,9-10,13-14,16H2,1H3,(H,26,30)/t20-,23+,24-/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54665474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).