1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

C37H40N6O — CID 68942286

IUPAC1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)Cc3ccccc3)nc2c1
InChIInChI=1S/C37H40N6O/c1-27-13-18-33-34(23-27)40-37(42(2)25-29-9-5-3-6-10-29)41-35(33)38-24-28-14-16-32(17-15-28)39-36(44)31-19-21-43(22-20-31)26-30-11-7-4-8-12-30/h3-18,23,31H,19-22,24-26H2,1-2H3,(H,39,44)(H,38,40,41)
InChIKeyFIIDIYQVDYCCRC-UHFFFAOYSA-N
MW584.77 g/mol
LogP7.04
Rot. Bonds10

About 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 68942286) has the molecular formula C37H40N6O and a molecular weight of 584.77 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID68942286
Molecular FormulaC37H40N6O
Molecular Weight584.77 g/mol
Exact Mass584.33
IUPAC Name1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)Cc3ccccc3)nc2c1
InChIInChI=1S/C37H40N6O/c1-27-13-18-33-34(23-27)40-37(42(2)25-29-9-5-3-6-10-29)41-35(33)38-24-28-14-16-32(17-15-28)39-36(44)31-19-21-43(22-20-31)26-30-11-7-4-8-12-30/h3-18,23,31H,19-22,24-26H2,1-2H3,(H,39,44)(H,38,40,41)
InChIKeyFIIDIYQVDYCCRC-UHFFFAOYSA-N
XLogP7.04
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 68942286) is 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)Cc3ccccc3)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is FIIDIYQVDYCCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O/c1-27-13-18-33-34(23-27)40-37(42(2)25-29-9-5-3-6-10-29)41-35(33)38-24-28-14-16-32(17-15-28)39-36(44)31-19-21-43(22-20-31)26-30-11-7-4-8-12-30/h3-18,23,31H,19-22,24-26H2,1-2H3,(H,39,44)(H,38,40,41).
What are the key properties of 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 584.77 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[2-[benzyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 68942286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).