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

C32H36N6O — CID 68942649

IUPAC1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESC=Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C32H36N6O/c1-4-23-12-15-28-29(20-23)35-32(37(2)3)36-30(28)33-21-24-10-13-27(14-11-24)34-31(39)26-16-18-38(19-17-26)22-25-8-6-5-7-9-25/h4-15,20,26H,1,16-19,21-22H2,2-3H3,(H,34,39)(H,33,35,36)
InChIKeyNMWAOZPEEIODED-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.80
Rot. Bonds9

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

1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 68942649) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID68942649
Molecular FormulaC32H36N6O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESC=Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C32H36N6O/c1-4-23-12-15-28-29(20-23)35-32(37(2)3)36-30(28)33-21-24-10-13-27(14-11-24)34-31(39)26-16-18-38(19-17-26)22-25-8-6-5-7-9-25/h4-15,20,26H,1,16-19,21-22H2,2-3H3,(H,34,39)(H,33,35,36)
InChIKeyNMWAOZPEEIODED-UHFFFAOYSA-N
XLogP5.80
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.80
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-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 68942649) is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is C=Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is NMWAOZPEEIODED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O/c1-4-23-12-15-28-29(20-23)35-32(37(2)3)36-30(28)33-21-24-10-13-27(14-11-24)34-31(39)26-16-18-38(19-17-26)22-25-8-6-5-7-9-25/h4-15,20,26H,1,16-19,21-22H2,2-3H3,(H,34,39)(H,33,35,36).
What are the key properties of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 5.80, 9 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-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 68942649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).