[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol

C31H30ClN9O — CID 58799295

IUPAC[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol
SMILESCN1CCN(Cc2ccc(C(O)(c3ccc4c(c3)c(-c3cccc(Cl)c3)nc3nnnn34)c3cncn3C)cc2)CC1
InChIInChI=1S/C31H30ClN9O/c1-38-12-14-40(15-13-38)19-21-6-8-23(9-7-21)31(42,28-18-33-20-39(28)2)24-10-11-27-26(17-24)29(22-4-3-5-25(32)16-22)34-30-35-36-37-41(27)30/h3-11,16-18,20,42H,12-15,19H2,1-2H3
InChIKeyILIMZOPFNKQWDJ-UHFFFAOYSA-N
MW580.10 g/mol
LogP3.76
Rot. Bonds6

About [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol

[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol (PubChem CID 58799295) has the molecular formula C31H30ClN9O and a molecular weight of 580.10 g/mol. Its IUPAC name is [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol.

Molecular Properties

Compound Name[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol
PubChem CID58799295
Molecular FormulaC31H30ClN9O
Molecular Weight580.10 g/mol
Exact Mass579.23
IUPAC Name[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol
SMILESCN1CCN(Cc2ccc(C(O)(c3ccc4c(c3)c(-c3cccc(Cl)c3)nc3nnnn34)c3cncn3C)cc2)CC1
InChIInChI=1S/C31H30ClN9O/c1-38-12-14-40(15-13-38)19-21-6-8-23(9-7-21)31(42,28-18-33-20-39(28)2)24-10-11-27-26(17-24)29(22-4-3-5-25(32)16-22)34-30-35-36-37-41(27)30/h3-11,16-18,20,42H,12-15,19H2,1-2H3
InChIKeyILIMZOPFNKQWDJ-UHFFFAOYSA-N
XLogP3.76
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.10
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol
CID 58799363
1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol
CID 58824269
N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide
CID 142129172
[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(5-chlorothiophen-2-yl)-(3-methylimidazol-4-yl)methanol
CID 10300971
4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 58799365
(4-chlorophenyl)-(3-methylimidazol-4-yl)-[5-[2-(3-methylphenyl)ethyl]tetrazolo[1,5-a]quinolin-7-yl]methanol
CID 58722270
6-[hydroxy-(3-methylimidazol-4-yl)-[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one
CID 142129215
(4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine
CID 23388978
4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one
CID 59334692
N-[(4-chlorophenyl)-[5-(3-chlorophenyl)-4-methyltetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]hydroxylamine
CID 23388867
1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea
CID 23577714
[4-(3-chlorophenyl)-2-methoxyquinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
CID 22048468

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol?
The IUPAC name of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol (CID 58799295) is [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol.
What is the SMILES notation for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol?
The canonical SMILES for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol is CN1CCN(Cc2ccc(C(O)(c3ccc4c(c3)c(-c3cccc(Cl)c3)nc3nnnn34)c3cncn3C)cc2)CC1.
What is the InChIKey of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol?
The InChIKey is ILIMZOPFNKQWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN9O/c1-38-12-14-40(15-13-38)19-21-6-8-23(9-7-21)31(42,28-18-33-20-39(28)2)24-10-11-27-26(17-24)29(22-4-3-5-25(32)16-22)34-30-35-36-37-41(27)30/h3-11,16-18,20,42H,12-15,19H2,1-2H3.
What are the key properties of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol?
[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol has a molecular weight of 580.10 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol is sourced from PubChem (CID 58799295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).