(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C28H28N4O4 — CID 139031942

IUPAC(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N1C(=O)c1cccnc1
InChIInChI=1S/C28H28N4O4/c1-30(2)28(36)25-22(17-33)21-16-31-23(24(21)32(25)27(35)20-9-6-14-29-15-20)13-12-19(26(31)34)11-10-18-7-4-3-5-8-18/h3-15,21-22,24-25,33H,16-17H2,1-2H3/t21-,22-,24+,25-/m0/s1
InChIKeyJLXJOKBWOBKOCH-HFOXQMJASA-N
MW484.56 g/mol
LogP2.31
Rot. Bonds5

About (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 139031942) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID139031942
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N1C(=O)c1cccnc1
InChIInChI=1S/C28H28N4O4/c1-30(2)28(36)25-22(17-33)21-16-31-23(24(21)32(25)27(35)20-9-6-14-29-15-20)13-12-19(26(31)34)11-10-18-7-4-3-5-8-18/h3-15,21-22,24-25,33H,16-17H2,1-2H3/t21-,22-,24+,25-/m0/s1
InChIKeyJLXJOKBWOBKOCH-HFOXQMJASA-N
XLogP2.31
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[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)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 139031942) is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C=Cc4ccccc4)c3=O)[C@@H]2N1C(=O)c1cccnc1.
What is the InChIKey of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is JLXJOKBWOBKOCH-HFOXQMJASA-N. The full InChI is InChI=1S/C28H28N4O4/c1-30(2)28(36)25-22(17-33)21-16-31-23(24(21)32(25)27(35)20-9-6-14-29-15-20)13-12-19(26(31)34)11-10-18-7-4-3-5-8-18/h3-15,21-22,24-25,33H,16-17H2,1-2H3/t21-,22-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.31, 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)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(2-phenylethenyl)-1-(pyridine-3-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 139031942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).