5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one

C28H27Cl3N6O — CID 10231609

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(CN3CCC(N4C=CNN4)CC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C28H27Cl3N6O/c29-23-5-2-1-4-20(23)21-14-18(17-35-11-8-19(9-12-35)36-13-10-33-34-36)15-26-22(21)16-32-28(38)37(26)27-24(30)6-3-7-25(27)31/h1-7,10,13-15,19,33-34H,8-9,11-12,16-17H2,(H,32,38)
InChIKeyVCYLJBHREDXZAX-UHFFFAOYSA-N
MW569.92 g/mol
LogP6.44
Rot. Bonds5

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one (PubChem CID 10231609) has the molecular formula C28H27Cl3N6O and a molecular weight of 569.92 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
PubChem CID10231609
Molecular FormulaC28H27Cl3N6O
Molecular Weight569.92 g/mol
Exact Mass568.13
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(CN3CCC(N4C=CNN4)CC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C28H27Cl3N6O/c29-23-5-2-1-4-20(23)21-14-18(17-35-11-8-19(9-12-35)36-13-10-33-34-36)15-26-22(21)16-32-28(38)37(26)27-24(30)6-3-7-25(27)31/h1-7,10,13-15,19,33-34H,8-9,11-12,16-17H2,(H,32,38)
InChIKeyVCYLJBHREDXZAX-UHFFFAOYSA-N
XLogP6.44
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.92
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
CID 23532773
5-(2-chlorophenyl)-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
CID 23532826
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-[[(Z)-2-hydrazinylethenyl]amino]piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
CID 59067148
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(1-ethylpiperidin-3-yl)methyl]-3,4-dihydroquinazolin-2-one
CID 23532728
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(2-methylpiperazin-1-yl)methyl]-3,4-dihydroquinazolin-2-one
CID 10164750
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-3-ylmethyl)-3,4-dihydroquinazolin-2-one
CID 22648202
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydroquinazolin-2-one
CID 59067106
5-(2-chlorophenyl)-1-(2,6-dichlorocyclohexen-1-yl)-7-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one
CID 142155912
methyl 1-benzyl-4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-3,4-dihydroquinazolin-7-yl]pyrrolidine-3-carboxylate
CID 23532871
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[4-(dimethylamino)cyclohexyl]-3,4-dihydroquinazolin-2-one
CID 22648149
5-(2-chlorophenyl)-7-[(4R)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
CID 59067112
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one
CID 10141676

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one (CID 10231609) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(CN3CCC(N4C=CNN4)CC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?
The InChIKey is VCYLJBHREDXZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N6O/c29-23-5-2-1-4-20(23)21-14-18(17-35-11-8-19(9-12-35)36-13-10-33-34-36)15-26-22(21)16-32-28(38)37(26)27-24(30)6-3-7-25(27)31/h1-7,10,13-15,19,33-34H,8-9,11-12,16-17H2,(H,32,38).
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 569.92 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[[4-(1,2-dihydrotriazol-3-yl)piperidin-1-yl]methyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 10231609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).