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

C27H28N4O3 — CID 139032012

IUPAC(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCCc1ccncc1)[C@H]1N[C@H]2c3ccc(C=Cc4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO
InChIInChI=1S/C27H28N4O3/c32-17-22-21-16-31-23(9-8-20(27(31)34)7-6-18-4-2-1-3-5-18)24(21)30-25(22)26(33)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,21-22,24-25,30,32H,12,15-17H2,(H,29,33)/t21-,22-,24+,25-/m0/s1
InChIKeyXODDPLRMWVREGP-HFOXQMJASA-N
MW456.55 g/mol
LogP2.02
Rot. Bonds7

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

(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 139032012) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID139032012
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCCc1ccncc1)[C@H]1N[C@H]2c3ccc(C=Cc4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO
InChIInChI=1S/C27H28N4O3/c32-17-22-21-16-31-23(9-8-20(27(31)34)7-6-18-4-2-1-3-5-18)24(21)30-25(22)26(33)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,21-22,24-25,30,32H,12,15-17H2,(H,29,33)/t21-,22-,24+,25-/m0/s1
InChIKeyXODDPLRMWVREGP-HFOXQMJASA-N
XLogP2.02
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide (CID 139032012) is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is O=C(NCCc1ccncc1)[C@H]1N[C@H]2c3ccc(C=Cc4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO.
What is the InChIKey of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is XODDPLRMWVREGP-HFOXQMJASA-N. The full InChI is InChI=1S/C27H28N4O3/c32-17-22-21-16-31-23(9-8-20(27(31)34)7-6-18-4-2-1-3-5-18)24(21)30-25(22)26(33)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,21-22,24-25,30,32H,12,15-17H2,(H,29,33)/t21-,22-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 139032012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).