N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide

C31H33N5O3 — CID 57489000

IUPACN-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)Cn3c(=O)cnc4ccccc43)cc2)c1
InChIInChI=1S/C31H33N5O3/c1-32-31(39)25-9-7-8-24(18-25)22-12-14-23(15-13-22)28(20-35-16-5-6-17-35)34(2)30(38)21-36-27-11-4-3-10-26(27)33-19-29(36)37/h3-4,7-15,18-19,28H,5-6,16-17,20-21H2,1-2H3,(H,32,39)
InChIKeyHDHDTCHTMXKEAF-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.72
Rot. Bonds8

About N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide

N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide (PubChem CID 57489000) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
PubChem CID57489000
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)Cn3c(=O)cnc4ccccc43)cc2)c1
InChIInChI=1S/C31H33N5O3/c1-32-31(39)25-9-7-8-24(18-25)22-12-14-23(15-13-22)28(20-35-16-5-6-17-35)34(2)30(38)21-36-27-11-4-3-10-26(27)33-19-29(36)37/h3-4,7-15,18-19,28H,5-6,16-17,20-21H2,1-2H3,(H,32,39)
InChIKeyHDHDTCHTMXKEAF-UHFFFAOYSA-N
XLogP3.72
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The IUPAC name of N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide (CID 57489000) is N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide.
What is the SMILES notation for N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The canonical SMILES for N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide is CNC(=O)c1cccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)Cn3c(=O)cnc4ccccc43)cc2)c1.
What is the InChIKey of N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The InChIKey is HDHDTCHTMXKEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-32-31(39)25-9-7-8-24(18-25)22-12-14-23(15-13-22)28(20-35-16-5-6-17-35)34(2)30(38)21-36-27-11-4-3-10-26(27)33-19-29(36)37/h3-4,7-15,18-19,28H,5-6,16-17,20-21H2,1-2H3,(H,32,39).
What are the key properties of N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide has a molecular weight of 523.64 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[1-[methyl-[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide is sourced from PubChem (CID 57489000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).