(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

C25H33N3O5 — CID 54664778

IUPAC(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESCOCC(=O)N1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21
InChIInChI=1S/C25H33N3O5/c1-33-15-21(30)28-22-18(19(14-29)23(28)25(32)26-11-5-2-6-12-26)13-27-20(22)10-9-17(24(27)31)16-7-3-4-8-16/h7,9-10,18-19,22-23,29H,2-6,8,11-15H2,1H3/t18-,19-,22+,23-/m0/s1
InChIKeyQJMYXHJJTNDKLT-LBVMUVSTSA-N
MW455.56 g/mol
LogP1.56
Rot. Bonds5

About (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (PubChem CID 54664778) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
PubChem CID54664778
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESCOCC(=O)N1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21
InChIInChI=1S/C25H33N3O5/c1-33-15-21(30)28-22-18(19(14-29)23(28)25(32)26-11-5-2-6-12-26)13-27-20(22)10-9-17(24(27)31)16-7-3-4-8-16/h7,9-10,18-19,22-23,29H,2-6,8,11-15H2,1H3/t18-,19-,22+,23-/m0/s1
InChIKeyQJMYXHJJTNDKLT-LBVMUVSTSA-N
XLogP1.56
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one 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

methyl (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664251
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-phenyl-1-propanoyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663497
(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(2-cyclopropylacetyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664770
(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663293
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-12-methylsulfonyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54662985
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54661737
(2S,3S,3aR,9bR)-N-cyclobutyl-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-1-(oxane-4-carbonyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661673
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxylate
CID 54664673
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664246
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663265
methyl (2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662502
methyl (2S,3S,3aR,9bR)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662503

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The IUPAC name of (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (CID 54664778) is (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.
What is the SMILES notation for (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The canonical SMILES for (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is COCC(=O)N1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The InChIKey is QJMYXHJJTNDKLT-LBVMUVSTSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-33-15-21(30)28-22-18(19(14-29)23(28)25(32)26-11-5-2-6-12-26)13-27-20(22)10-9-17(24(27)31)16-7-3-4-8-16/h7,9-10,18-19,22-23,29H,2-6,8,11-15H2,1H3/t18-,19-,22+,23-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one has a molecular weight of 455.56 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is sourced from PubChem (CID 54664778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).