3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide

C30H31N3O5 — CID 144948142

IUPAC3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2C[C@H](c3ccccc3)CC2=O)c(Oc2ccc(C(=O)NC3CCOCC3)cc2)c1
InChIInChI=1S/C30H31N3O5/c31-29(35)22-6-7-23(18-33-19-24(17-28(33)34)20-4-2-1-3-5-20)27(16-22)38-26-10-8-21(9-11-26)30(36)32-25-12-14-37-15-13-25/h1-11,16,24-25H,12-15,17-19H2,(H2,31,35)(H,32,36)/t24-/m1/s1
InChIKeyOOTDYCQDNWMTSO-XMMPIXPASA-N
MW513.59 g/mol
LogP4.00
Rot. Bonds8

About 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide

3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide (PubChem CID 144948142) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
PubChem CID144948142
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2C[C@H](c3ccccc3)CC2=O)c(Oc2ccc(C(=O)NC3CCOCC3)cc2)c1
InChIInChI=1S/C30H31N3O5/c31-29(35)22-6-7-23(18-33-19-24(17-28(33)34)20-4-2-1-3-5-20)27(16-22)38-26-10-8-21(9-11-26)30(36)32-25-12-14-37-15-13-25/h1-11,16,24-25H,12-15,17-19H2,(H2,31,35)(H,32,36)/t24-/m1/s1
InChIKeyOOTDYCQDNWMTSO-XMMPIXPASA-N
XLogP4.00
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide (CID 144948142) is 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2C[C@H](c3ccccc3)CC2=O)c(Oc2ccc(C(=O)NC3CCOCC3)cc2)c1.
What is the InChIKey of 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide?
The InChIKey is OOTDYCQDNWMTSO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31N3O5/c31-29(35)22-6-7-23(18-33-19-24(17-28(33)34)20-4-2-1-3-5-20)27(16-22)38-26-10-8-21(9-11-26)30(36)32-25-12-14-37-15-13-25/h1-11,16,24-25H,12-15,17-19H2,(H2,31,35)(H,32,36)/t24-/m1/s1.
What are the key properties of 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide?
3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-4-ylcarbamoyl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 144948142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).