N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide

C23H27N3O4 — CID 124891971

IUPACN-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccnc(OCC2CCOCC2)c1
InChIInChI=1S/C23H27N3O4/c27-22-13-20(15-26(22)14-17-4-2-1-3-5-17)25-23(28)19-6-9-24-21(12-19)30-16-18-7-10-29-11-8-18/h1-6,9,12,18,20H,7-8,10-11,13-16H2,(H,25,28)/t20-/m0/s1
InChIKeyKVSVVTDOTNDZRZ-FQEVSTJZSA-N
MW409.49 g/mol
LogP2.42
Rot. Bonds7

About N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide

N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide (PubChem CID 124891971) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide
PubChem CID124891971
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccnc(OCC2CCOCC2)c1
InChIInChI=1S/C23H27N3O4/c27-22-13-20(15-26(22)14-17-4-2-1-3-5-17)25-23(28)19-6-9-24-21(12-19)30-16-18-7-10-29-11-8-18/h1-6,9,12,18,20H,7-8,10-11,13-16H2,(H,25,28)/t20-/m0/s1
InChIKeyKVSVVTDOTNDZRZ-FQEVSTJZSA-N
XLogP2.42
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide?
The IUPAC name of N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide (CID 124891971) is N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide?
The canonical SMILES for N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide is O=C(N[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccnc(OCC2CCOCC2)c1.
What is the InChIKey of N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide?
The InChIKey is KVSVVTDOTNDZRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-22-13-20(15-26(22)14-17-4-2-1-3-5-17)25-23(28)19-6-9-24-21(12-19)30-16-18-7-10-29-11-8-18/h1-6,9,12,18,20H,7-8,10-11,13-16H2,(H,25,28)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide?
N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide is sourced from PubChem (CID 124891971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).