(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

C25H29N3O3 — CID 54660720

IUPAC(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-15(16-7-3-2-4-8-16)26-24(30)23-20(14-29)19-13-28-21(22(19)27-23)12-11-18(25(28)31)17-9-5-6-10-17/h2-4,7-9,11-12,15,19-20,22-23,27,29H,5-6,10,13-14H2,1H3,(H,26,30)/t15-,19-,20-,22+,23-/m0/s1
InChIKeyDEERBQNZFWMEPS-DEPRQGDXSA-N
MW419.53 g/mol
LogP2.54
Rot. Bonds5

About (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54660720) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54660720
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-15(16-7-3-2-4-8-16)26-24(30)23-20(14-29)19-13-28-21(22(19)27-23)12-11-18(25(28)31)17-9-5-6-10-17/h2-4,7-9,11-12,15,19-20,22-23,27,29H,5-6,10,13-14H2,1H3,(H,26,30)/t15-,19-,20-,22+,23-/m0/s1
InChIKeyDEERBQNZFWMEPS-DEPRQGDXSA-N
XLogP2.54
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-propyl-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662181
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-propyl-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662182
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
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662479
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1S)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660948
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662178
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1R)-1-phenylethyl]-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662018
(1R,9S,10S,11S)-12-benzoyl-5-(cyclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661202
(2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664533
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661836
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (CID 54660720) is (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is C[C@H](NC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO)c1ccccc1.
What is the InChIKey of (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is DEERBQNZFWMEPS-DEPRQGDXSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15(16-7-3-2-4-8-16)26-24(30)23-20(14-29)19-13-28-21(22(19)27-23)12-11-18(25(28)31)17-9-5-6-10-17/h2-4,7-9,11-12,15,19-20,22-23,27,29H,5-6,10,13-14H2,1H3,(H,26,30)/t15-,19-,20-,22+,23-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54660720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).