4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C30H32N4O4 — CID 57425534

IUPAC4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN(C(=O)CN1C(=O)COc2ccc(C(N)=O)cc21)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H32N4O4/c1-32(28(35)19-34-25-17-24(30(31)37)13-14-27(25)38-20-29(34)36)26(18-33-15-5-6-16-33)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h2-4,7-14,17,26H,5-6,15-16,18-20H2,1H3,(H2,31,37)
InChIKeyCFDHIISOVKFDGQ-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.47
Rot. Bonds8

About 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 57425534) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID57425534
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN(C(=O)CN1C(=O)COc2ccc(C(N)=O)cc21)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H32N4O4/c1-32(28(35)19-34-25-17-24(30(31)37)13-14-27(25)38-20-29(34)36)26(18-33-15-5-6-16-33)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h2-4,7-14,17,26H,5-6,15-16,18-20H2,1H3,(H2,31,37)
InChIKeyCFDHIISOVKFDGQ-UHFFFAOYSA-N
XLogP3.47
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 57425534) is 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is CN(C(=O)CN1C(=O)COc2ccc(C(N)=O)cc21)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is CFDHIISOVKFDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-32(28(35)19-34-25-17-24(30(31)37)13-14-27(25)38-20-29(34)36)26(18-33-15-5-6-16-33)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h2-4,7-14,17,26H,5-6,15-16,18-20H2,1H3,(H2,31,37).
What are the key properties of 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 57425534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).