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

C24H28N2O2 — CID 54665731

IUPAC1-[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
SMILESCN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@@H]1CO
InChIInChI=1S/C24H28N2O2/c1-25-21-10-9-18(17-5-3-2-4-6-17)14-20(21)24-19(22(25)15-27)11-12-26(24)23(28)13-16-7-8-16/h2-6,9-10,14,16,19,22,24,27H,7-8,11-13,15H2,1H3/t19-,22+,24-/m1/s1
InChIKeyGFRQGTPZBXCCGM-WNOPAQSVSA-N
MW376.50 g/mol
LogP3.85
Rot. Bonds4

About 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

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 (PubChem CID 54665731) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
PubChem CID54665731
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name1-[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
SMILESCN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@@H]1CO
InChIInChI=1S/C24H28N2O2/c1-25-21-10-9-18(17-5-3-2-4-6-17)14-20(21)24-19(22(25)15-27)11-12-26(24)23(28)13-16-7-8-16/h2-6,9-10,14,16,19,22,24,27H,7-8,11-13,15H2,1H3/t19-,22+,24-/m1/s1
InChIKeyGFRQGTPZBXCCGM-WNOPAQSVSA-N
XLogP3.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@@H]1CO.
What is the InChIKey of 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?
The InChIKey is GFRQGTPZBXCCGM-WNOPAQSVSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-25-21-10-9-18(17-5-3-2-4-6-17)14-20(21)24-19(22(25)15-27)11-12-26(24)23(28)13-16-7-8-16/h2-6,9-10,14,16,19,22,24,27H,7-8,11-13,15H2,1H3/t19-,22+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 376.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54665731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).