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

C29H31N3O4 — CID 57488842

IUPAC2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1ccc2oc(=O)n(CC(=O)N(C)C(CN3CCCC3)c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C29H31N3O4/c1-30(28(33)20-32-25-18-24(35-2)14-15-27(25)36-29(32)34)26(19-31-16-6-7-17-31)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-15,18,26H,6-7,16-17,19-20H2,1-2H3
InChIKeyFQLKMKVCDQSBEC-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.57
Rot. Bonds8

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

2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 57488842) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID57488842
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCOc1ccc2oc(=O)n(CC(=O)N(C)C(CN3CCCC3)c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C29H31N3O4/c1-30(28(33)20-32-25-18-24(35-2)14-15-27(25)36-29(32)34)26(19-31-16-6-7-17-31)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-15,18,26H,6-7,16-17,19-20H2,1-2H3
InChIKeyFQLKMKVCDQSBEC-UHFFFAOYSA-N
XLogP4.57
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-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-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 57488842) is 2-(5-methoxy-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-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-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is COc1ccc2oc(=O)n(CC(=O)N(C)C(CN3CCCC3)c3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of 2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is FQLKMKVCDQSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-30(28(33)20-32-25-18-24(35-2)14-15-27(25)36-29(32)34)26(19-31-16-6-7-17-31)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-15,18,26H,6-7,16-17,19-20H2,1-2H3.
What are the key properties of 2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 485.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 57488842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).