(2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide

C27H33N5O4 — CID 54663288

IUPAC(2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncc3)N(C(=O)NC3CCCC3)[C@@H]21
InChIInChI=1S/C27H33N5O4/c1-2-5-18-8-9-22-23-20(15-31(22)26(18)35)21(16-33)24(25(34)29-14-17-10-12-28-13-11-17)32(23)27(36)30-19-6-3-4-7-19/h2,5,8-13,19-21,23-24,33H,3-4,6-7,14-16H2,1H3,(H,29,34)(H,30,36)/b5-2-/t20-,21-,23+,24-/m0/s1
InChIKeyQWLVURZWYMHYJP-KRUFSTPRSA-N
MW491.59 g/mol
LogP2.21
Rot. Bonds6

About (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide

(2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide (PubChem CID 54663288) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
PubChem CID54663288
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncc3)N(C(=O)NC3CCCC3)[C@@H]21
InChIInChI=1S/C27H33N5O4/c1-2-5-18-8-9-22-23-20(15-31(22)26(18)35)21(16-33)24(25(34)29-14-17-10-12-28-13-11-17)32(23)27(36)30-19-6-3-4-7-19/h2,5,8-13,19-21,23-24,33H,3-4,6-7,14-16H2,1H3,(H,29,34)(H,30,36)/b5-2-/t20-,21-,23+,24-/m0/s1
InChIKeyQWLVURZWYMHYJP-KRUFSTPRSA-N
XLogP2.21
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide 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

(2S,3S,3aR,9bR)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662065
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661825
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-prop-1-enyl-1-(pyridine-3-carbonyl)-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 139032089
(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662347
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662274
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664662
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662138
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662136
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661555
(2S,3S,3aR,9bR)-N-cyclohexyl-3-(hydroxymethyl)-1-methyl-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661709
(2S,3S,3aR,9bR)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-1-(oxan-4-ylmethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663802
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyridine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662915

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide (CID 54663288) is (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide is C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccncc3)N(C(=O)NC3CCCC3)[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide?
The InChIKey is QWLVURZWYMHYJP-KRUFSTPRSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-2-5-18-8-9-22-23-20(15-31(22)26(18)35)21(16-33)24(25(34)29-14-17-10-12-28-13-11-17)32(23)27(36)30-19-6-3-4-7-19/h2,5,8-13,19-21,23-24,33H,3-4,6-7,14-16H2,1H3,(H,29,34)(H,30,36)/b5-2-/t20-,21-,23+,24-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide?
(2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide has a molecular weight of 491.59 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-1-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-2-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide is sourced from PubChem (CID 54663288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).