1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone

C23H27N3O2 — CID 54664818

IUPAC1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone
SMILESC/C=C/c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)Cc1cccnc1)[C@@H](CO)N2C
InChIInChI=1S/C23H27N3O2/c1-3-5-16-7-8-20-19(12-16)23-18(21(15-27)25(20)2)9-11-26(23)22(28)13-17-6-4-10-24-14-17/h3-8,10,12,14,18,21,23,27H,9,11,13,15H2,1-2H3/b5-3+/t18-,21+,23-/m0/s1
InChIKeyNAOWZUCOFVWKRA-AJPAZJGKSA-N
MW377.49 g/mol
LogP3.06
Rot. Bonds4

About 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone

1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 54664818) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone
PubChem CID54664818
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone
SMILESC/C=C/c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)Cc1cccnc1)[C@@H](CO)N2C
InChIInChI=1S/C23H27N3O2/c1-3-5-16-7-8-20-19(12-16)23-18(21(15-27)25(20)2)9-11-26(23)22(28)13-17-6-4-10-24-14-17/h3-8,10,12,14,18,21,23,27H,9,11,13,15H2,1-2H3/b5-3+/t18-,21+,23-/m0/s1
InChIKeyNAOWZUCOFVWKRA-AJPAZJGKSA-N
XLogP3.06
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone
CID 54665610
[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 134829827
[(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
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 79030214
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
CID 54665890
4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54666299
[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
CID 134829704
(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665829
N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide
CID 54651320
1-piperidin-4-yl-2-pyridin-3-ylethanone
CID 83687076
1-(4-amino-3-methylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 79879332
1-(4-phenylmethoxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 70721630

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone (CID 54664818) is 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone is C/C=C/c1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)Cc1cccnc1)[C@@H](CO)N2C.
What is the InChIKey of 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is NAOWZUCOFVWKRA-AJPAZJGKSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-5-16-7-8-20-19(12-16)23-18(21(15-27)25(20)2)9-11-26(23)22(28)13-17-6-4-10-24-14-17/h3-8,10,12,14,18,21,23,27H,9,11,13,15H2,1-2H3/b5-3+/t18-,21+,23-/m0/s1.
What are the key properties of 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone?
1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 377.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 54664818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).