4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide

C31H32ClN5O2 — CID 169275073

IUPAC4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide
SMILESCN1CCC(Oc2nc3ccc(NC(=O)c4ccc(-c5ccccc5Cl)cc4)cc3nc2N2CCCC2)CC1
InChIInChI=1S/C31H32ClN5O2/c1-36-18-14-24(15-19-36)39-31-29(37-16-4-5-17-37)34-28-20-23(12-13-27(28)35-31)33-30(38)22-10-8-21(9-11-22)25-6-2-3-7-26(25)32/h2-3,6-13,20,24H,4-5,14-19H2,1H3,(H,33,38)
InChIKeySJDYXLFGRSMHPA-UHFFFAOYSA-N
MW542.08 g/mol
LogP6.28
Rot. Bonds6

About 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide

4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide (PubChem CID 169275073) has the molecular formula C31H32ClN5O2 and a molecular weight of 542.08 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide
PubChem CID169275073
Molecular FormulaC31H32ClN5O2
Molecular Weight542.08 g/mol
Exact Mass541.22
IUPAC Name4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide
SMILESCN1CCC(Oc2nc3ccc(NC(=O)c4ccc(-c5ccccc5Cl)cc4)cc3nc2N2CCCC2)CC1
InChIInChI=1S/C31H32ClN5O2/c1-36-18-14-24(15-19-36)39-31-29(37-16-4-5-17-37)34-28-20-23(12-13-27(28)35-31)33-30(38)22-10-8-21(9-11-22)25-6-2-3-7-26(25)32/h2-3,6-13,20,24H,4-5,14-19H2,1H3,(H,33,38)
InChIKeySJDYXLFGRSMHPA-UHFFFAOYSA-N
XLogP6.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide (CID 169275073) is 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide is CN1CCC(Oc2nc3ccc(NC(=O)c4ccc(-c5ccccc5Cl)cc4)cc3nc2N2CCCC2)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide?
The InChIKey is SJDYXLFGRSMHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O2/c1-36-18-14-24(15-19-36)39-31-29(37-16-4-5-17-37)34-28-20-23(12-13-27(28)35-31)33-30(38)22-10-8-21(9-11-22)25-6-2-3-7-26(25)32/h2-3,6-13,20,24H,4-5,14-19H2,1H3,(H,33,38).
What are the key properties of 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide?
4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide has a molecular weight of 542.08 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[2-(1-methylpiperidin-4-yl)oxy-3-pyrrolidin-1-ylquinoxalin-6-yl]benzamide is sourced from PubChem (CID 169275073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).