2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C29H28Cl2N4O2 — CID 46940840

IUPAC2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28Cl2N4O2/c1-33(29(37)19-35-26-16-24(31)23(30)15-25(26)32-17-28(35)36)27(18-34-13-5-6-14-34)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-12,15-17,27H,5-6,13-14,18-19H2,1H3
InChIKeyBROGKGJLXQGECW-UHFFFAOYSA-N
MW535.48 g/mol
LogP5.67
Rot. Bonds7

About 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 46940840) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID46940840
Molecular FormulaC29H28Cl2N4O2
Molecular Weight535.48 g/mol
Exact Mass534.16
IUPAC Name2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28Cl2N4O2/c1-33(29(37)19-35-26-16-24(31)23(30)15-25(26)32-17-28(35)36)27(18-34-13-5-6-14-34)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-12,15-17,27H,5-6,13-14,18-19H2,1H3
InChIKeyBROGKGJLXQGECW-UHFFFAOYSA-N
XLogP5.67
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 46940840) is 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is CN(C(=O)Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is BROGKGJLXQGECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c1-33(29(37)19-35-26-16-24(31)23(30)15-25(26)32-17-28(35)36)27(18-34-13-5-6-14-34)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-12,15-17,27H,5-6,13-14,18-19H2,1H3.
What are the key properties of 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 535.48 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 46940840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).