4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one

C32H26Cl2N4O — CID 118916021

IUPAC4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one
SMILESO=C1CC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CCN1c1ccccc1
InChIInChI=1S/C32H26Cl2N4O/c33-24-11-6-21(7-12-24)31(22-8-13-25(34)14-9-22)23-10-15-29-28(18-23)32(36-20-35-29)37-26-16-17-38(30(39)19-26)27-4-2-1-3-5-27/h1-15,18,20,26,31H,16-17,19H2,(H,35,36,37)
InChIKeyXQZFMIUVDBOJRV-UHFFFAOYSA-N
MW553.49 g/mol
LogP7.72
Rot. Bonds6

About 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one

4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one (PubChem CID 118916021) has the molecular formula C32H26Cl2N4O and a molecular weight of 553.49 g/mol. Its IUPAC name is 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one.

Molecular Properties

Compound Name4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one
PubChem CID118916021
Molecular FormulaC32H26Cl2N4O
Molecular Weight553.49 g/mol
Exact Mass552.15
IUPAC Name4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one
SMILESO=C1CC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CCN1c1ccccc1
InChIInChI=1S/C32H26Cl2N4O/c33-24-11-6-21(7-12-24)31(22-8-13-25(34)14-9-22)23-10-15-29-28(18-23)32(36-20-35-29)37-26-16-17-38(30(39)19-26)27-4-2-1-3-5-27/h1-15,18,20,26,31H,16-17,19H2,(H,35,36,37)
InChIKeyXQZFMIUVDBOJRV-UHFFFAOYSA-N
XLogP7.72
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-(4-((3-Chlorobenzyl)amino)-2-(4-(2-(dimethylamino)ethyl)piperazin-1-yl)quinazolin-6-yl)-1-methylpyridin-2(1H)-one
CID 129182189
6-(2-chlorophenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233369
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455
3-Pyridinecarboxamide, 6-chloro-N-[4-[[[2-(methylamino)-4-quinazolinyl]amino]methyl]phenyl]-
CID 25025509
4-Chloro-N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 25025707
4-chloro-N-[4-({[6-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 25025710
6-chloro-N-[4-({[8-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]nicotinamide
CID 25027105
N-{4-[4-(4-Chloro-phenylamino)-quinazolin-2-ylamino]-cyclohexylmethyl}-benzamide
CID 44271468
N-{4-[4-(4-Chloro-phenylamino)-quinazolin-2-ylamino]-cyclohexylmethyl}-acetamide
CID 44271525
N-{4-[4-(4-Chloro-phenylamino)-quinazolin-2-ylamino]-cyclohexylmethyl}-N-methyl-acetamide
CID 44271533
N-{4-[4-(4-Chloro-phenylamino)-quinazolin-2-ylamino]-cyclohexylmethyl}-N-methyl-benzamide
CID 44271541
4-chloro-N-[4-({[8-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 44818312

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one?
The IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one (CID 118916021) is 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one.
What is the SMILES notation for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one?
The canonical SMILES for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one is O=C1CC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CCN1c1ccccc1.
What is the InChIKey of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one?
The InChIKey is XQZFMIUVDBOJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2N4O/c33-24-11-6-21(7-12-24)31(22-8-13-25(34)14-9-22)23-10-15-29-28(18-23)32(36-20-35-29)37-26-16-17-38(30(39)19-26)27-4-2-1-3-5-27/h1-15,18,20,26,31H,16-17,19H2,(H,35,36,37).
What are the key properties of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one?
4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one has a molecular weight of 553.49 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylpiperidin-2-one is sourced from PubChem (CID 118916021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).