N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide

C33H37N5O3 — CID 57488996

IUPACN-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide
SMILESCC(=O)Nc1ccccc1-c1ccc(C(CN2CCCC2)N(C)C(=O)Cn2c(=O)cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C33H37N5O3/c1-22-17-29-30(18-23(22)2)38(32(40)19-34-29)21-33(41)36(4)31(20-37-15-7-8-16-37)26-13-11-25(12-14-26)27-9-5-6-10-28(27)35-24(3)39/h5-6,9-14,17-19,31H,7-8,15-16,20-21H2,1-4H3,(H,35,39)
InChIKeyUDZKNTDJQMGPOB-UHFFFAOYSA-N
MW551.69 g/mol
LogP4.93
Rot. Bonds8

About N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide

N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide (PubChem CID 57488996) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide
PubChem CID57488996
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC NameN-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide
SMILESCC(=O)Nc1ccccc1-c1ccc(C(CN2CCCC2)N(C)C(=O)Cn2c(=O)cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C33H37N5O3/c1-22-17-29-30(18-23(22)2)38(32(40)19-34-29)21-33(41)36(4)31(20-37-15-7-8-16-37)26-13-11-25(12-14-26)27-9-5-6-10-28(27)35-24(3)39/h5-6,9-14,17-19,31H,7-8,15-16,20-21H2,1-4H3,(H,35,39)
InChIKeyUDZKNTDJQMGPOB-UHFFFAOYSA-N
XLogP4.93
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide?
The IUPAC name of N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide (CID 57488996) is N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide?
The canonical SMILES for N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide is CC(=O)Nc1ccccc1-c1ccc(C(CN2CCCC2)N(C)C(=O)Cn2c(=O)cnc3cc(C)c(C)cc32)cc1.
What is the InChIKey of N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide?
The InChIKey is UDZKNTDJQMGPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-22-17-29-30(18-23(22)2)38(32(40)19-34-29)21-33(41)36(4)31(20-37-15-7-8-16-37)26-13-11-25(12-14-26)27-9-5-6-10-28(27)35-24(3)39/h5-6,9-14,17-19,31H,7-8,15-16,20-21H2,1-4H3,(H,35,39).
What are the key properties of N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide?
N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide has a molecular weight of 551.69 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)-N-methylacetamide is sourced from PubChem (CID 57488996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).