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

C23H29N3O2 — CID 54665477

IUPAC1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N(C)[C@H]2CO
InChIInChI=1S/C23H29N3O2/c1-24(2)14-22(28)26-12-11-18-21(15-27)25(3)20-10-9-17(13-19(20)23(18)26)16-7-5-4-6-8-16/h4-10,13,18,21,23,27H,11-12,14-15H2,1-3H3/t18-,21-,23-/m0/s1
InChIKeyLYVWMTSQDBFSME-HARLFGEKSA-N
MW379.50 g/mol
LogP2.62
Rot. Bonds4

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

1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 54665477) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone
PubChem CID54665477
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N(C)[C@H]2CO
InChIInChI=1S/C23H29N3O2/c1-24(2)14-22(28)26-12-11-18-21(15-27)25(3)20-10-9-17(13-19(20)23(18)26)16-7-5-4-6-8-16/h4-10,13,18,21,23,27H,11-12,14-15H2,1-3H3/t18-,21-,23-/m0/s1
InChIKeyLYVWMTSQDBFSME-HARLFGEKSA-N
XLogP2.62
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone (CID 54665477) is 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N(C)[C@H]2CO.
What is the InChIKey of 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is LYVWMTSQDBFSME-HARLFGEKSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-24(2)14-22(28)26-12-11-18-21(15-27)25(3)20-10-9-17(13-19(20)23(18)26)16-7-5-4-6-8-16/h4-10,13,18,21,23,27H,11-12,14-15H2,1-3H3/t18-,21-,23-/m0/s1.
What are the key properties of 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone?
1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 379.50 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 54665477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).