2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C30H33N3O4 — CID 46941027

IUPAC2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1cc2c(cc1C)oc(=O)n2CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H33N3O4/c1-21-17-28-25(18-27(21)36-3)33(30(35)37-28)20-29(34)31(2)26(19-32-15-7-8-16-32)24-13-11-23(12-14-24)22-9-5-4-6-10-22/h4-6,9-14,17-18,26H,7-8,15-16,19-20H2,1-3H3
InChIKeyTUSCRXTYBZLDPS-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.87
Rot. Bonds8

About 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 46941027) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID46941027
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1cc2c(cc1C)oc(=O)n2CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H33N3O4/c1-21-17-28-25(18-27(21)36-3)33(30(35)37-28)20-29(34)31(2)26(19-32-15-7-8-16-32)24-13-11-23(12-14-24)22-9-5-4-6-10-22/h4-6,9-14,17-18,26H,7-8,15-16,19-20H2,1-3H3
InChIKeyTUSCRXTYBZLDPS-UHFFFAOYSA-N
XLogP4.87
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 57488842
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 57488834
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46941288
4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid
CID 57488914
4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 57425534
2-(3,4-dimethylphenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 138739466
N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide
CID 57488996
N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
CID 57489000
2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46940931
2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46847713
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(3-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46940755
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 46941027) is 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is COc1cc2c(cc1C)oc(=O)n2CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is TUSCRXTYBZLDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-21-17-28-25(18-27(21)36-3)33(30(35)37-28)20-29(34)31(2)26(19-32-15-7-8-16-32)24-13-11-23(12-14-24)22-9-5-4-6-10-22/h4-6,9-14,17-18,26H,7-8,15-16,19-20H2,1-3H3.
What are the key properties of 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 499.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 46941027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).