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

C25H32N4O4 — CID 54661265

IUPAC(2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]21
InChIInChI=1S/C25H32N4O4/c1-6-28-21-18(19(14-30)22(28)25(33)27(4)5)13-29-20(21)11-10-17(24(29)32)15-8-7-9-16(12-15)23(31)26(2)3/h7-12,18-19,21-22,30H,6,13-14H2,1-5H3/t18-,19-,21+,22-/m0/s1
InChIKeyQNTNHIANOHBUGN-MPJJRAAHSA-N
MW452.56 g/mol
LogP1.29
Rot. Bonds5

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

(2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54661265) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54661265
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]21
InChIInChI=1S/C25H32N4O4/c1-6-28-21-18(19(14-30)22(28)25(33)27(4)5)13-29-20(21)11-10-17(24(29)32)15-8-7-9-16(12-15)23(31)26(2)3/h7-12,18-19,21-22,30H,6,13-14H2,1-5H3/t18-,19-,21+,22-/m0/s1
InChIKeyQNTNHIANOHBUGN-MPJJRAAHSA-N
XLogP1.29
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-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)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54661265) is (2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is CCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is QNTNHIANOHBUGN-MPJJRAAHSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-6-28-21-18(19(14-30)22(28)25(33)27(4)5)13-29-20(21)11-10-17(24(29)32)15-8-7-9-16(12-15)23(31)26(2)3/h7-12,18-19,21-22,30H,6,13-14H2,1-5H3/t18-,19-,21+,22-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 1.29, 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)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54661265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).