(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

C29H30N4O4 — CID 54662915

IUPAC(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
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3ccccn3)[C@H]21
InChIInChI=1S/C29H30N4O4/c1-3-9-20-13-14-24-25-21(16-32(24)28(20)36)22(17-34)26(33(25)29(37)23-12-7-8-15-30-23)27(35)31-18(2)19-10-5-4-6-11-19/h3-15,18,21-22,25-26,34H,16-17H2,1-2H3,(H,31,35)/b9-3-/t18-,21+,22+,25-,26+/m0/s1
InChIKeyAKYWRPOQCVBQSX-LZLLKCIDSA-N
MW498.58 g/mol
LogP2.96
Rot. Bonds6

About (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

(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 (PubChem CID 54662915) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54662915
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(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
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3ccccn3)[C@H]21
InChIInChI=1S/C29H30N4O4/c1-3-9-20-13-14-24-25-21(16-32(24)28(20)36)22(17-34)26(33(25)29(37)23-12-7-8-15-30-23)27(35)31-18(2)19-10-5-4-6-11-19/h3-15,18,21-22,25-26,34H,16-17H2,1-2H3,(H,31,35)/b9-3-/t18-,21+,22+,25-,26+/m0/s1
InChIKeyAKYWRPOQCVBQSX-LZLLKCIDSA-N
XLogP2.96
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660989
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7-[(E)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660979
(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)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661186
(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661131
(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661128
(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
(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139032171
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663468
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(E)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663464
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663067

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3ccccn3)[C@H]21.
What is the InChIKey of (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?
The InChIKey is AKYWRPOQCVBQSX-LZLLKCIDSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-3-9-20-13-14-24-25-21(16-32(24)28(20)36)22(17-34)26(33(25)29(37)23-12-7-8-15-30-23)27(35)31-18(2)19-10-5-4-6-11-19/h3-15,18,21-22,25-26,34H,16-17H2,1-2H3,(H,31,35)/b9-3-/t18-,21+,22+,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.58 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54662915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).