(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C30H31N3O4 — CID 54662720

IUPAC(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)N(C(=O)CC)[C@H]21
InChIInChI=1S/C30H31N3O4/c1-3-8-21-13-16-25-27-23(17-32(25)30(21)37)24(18-34)28(33(27)26(35)4-2)29(36)31-22-14-11-20(12-15-22)19-9-6-5-7-10-19/h3,5-16,23-24,27-28,34H,4,17-18H2,1-2H3,(H,31,36)/b8-3+/t23-,24-,27+,28-/m1/s1
InChIKeyZZIVBPHIEYPZMD-VCGCCVFASA-N
MW497.60 g/mol
LogP4.09
Rot. Bonds6

About (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54662720) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54662720
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)N(C(=O)CC)[C@H]21
InChIInChI=1S/C30H31N3O4/c1-3-8-21-13-16-25-27-23(17-32(25)30(21)37)24(18-34)28(33(27)26(35)4-2)29(36)31-22-14-11-20(12-15-22)19-9-6-5-7-10-19/h3,5-16,23-24,27-28,34H,4,17-18H2,1-2H3,(H,31,36)/b8-3+/t23-,24-,27+,28-/m1/s1
InChIKeyZZIVBPHIEYPZMD-VCGCCVFASA-N
XLogP4.09
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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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
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663441
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663359
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-propanoyl-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663358
(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
methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663274
(2S,3S,3aR,9bR)-1-acetyl-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664713
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662492
(2S,3S,3aR,9bR)-1-(2-cyclopropylacetyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662461
(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)-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;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(E)-prop-1-enyl]-1-(pyridine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662923
(2S,3S,3aR,9bR)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663645

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54662720) is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccc(-c4ccccc4)cc3)N(C(=O)CC)[C@H]21.
What is the InChIKey of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is ZZIVBPHIEYPZMD-VCGCCVFASA-N. The full InChI is InChI=1S/C30H31N3O4/c1-3-8-21-13-16-25-27-23(17-32(25)30(21)37)24(18-34)28(33(27)26(35)4-2)29(36)31-22-14-11-20(12-15-22)19-9-6-5-7-10-19/h3,5-16,23-24,27-28,34H,4,17-18H2,1-2H3,(H,31,36)/b8-3+/t23-,24-,27+,28-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54662720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).