2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide

C32H31N7O — CID 174665506

IUPAC2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide
SMILESNCc1cccc(CC(=O)Nc2ccc(-c3ccc4ncc(N5CCN(c6ccncc6)CC5)nc4c3)cc2)c1
InChIInChI=1S/C32H31N7O/c33-21-24-3-1-2-23(18-24)19-32(40)36-27-7-4-25(5-8-27)26-6-9-29-30(20-26)37-31(22-35-29)39-16-14-38(15-17-39)28-10-12-34-13-11-28/h1-13,18,20,22H,14-17,19,21,33H2,(H,36,40)
InChIKeyMDMQUQGEOFKNMF-UHFFFAOYSA-N
MW529.65 g/mol
LogP4.66
Rot. Bonds7

About 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide

2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide (PubChem CID 174665506) has the molecular formula C32H31N7O and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide
PubChem CID174665506
Molecular FormulaC32H31N7O
Molecular Weight529.65 g/mol
Exact Mass529.26
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide
SMILESNCc1cccc(CC(=O)Nc2ccc(-c3ccc4ncc(N5CCN(c6ccncc6)CC5)nc4c3)cc2)c1
InChIInChI=1S/C32H31N7O/c33-21-24-3-1-2-23(18-24)19-32(40)36-27-7-4-25(5-8-27)26-6-9-29-30(20-26)37-31(22-35-29)39-16-14-38(15-17-39)28-10-12-34-13-11-28/h1-13,18,20,22H,14-17,19,21,33H2,(H,36,40)
InChIKeyMDMQUQGEOFKNMF-UHFFFAOYSA-N
XLogP4.66
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide (CID 174665506) is 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide is NCc1cccc(CC(=O)Nc2ccc(-c3ccc4ncc(N5CCN(c6ccncc6)CC5)nc4c3)cc2)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide?
The InChIKey is MDMQUQGEOFKNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O/c33-21-24-3-1-2-23(18-24)19-32(40)36-27-7-4-25(5-8-27)26-6-9-29-30(20-26)37-31(22-35-29)39-16-14-38(15-17-39)28-10-12-34-13-11-28/h1-13,18,20,22H,14-17,19,21,33H2,(H,36,40).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide?
2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide has a molecular weight of 529.65 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]acetamide is sourced from PubChem (CID 174665506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).