[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine

C31H26Cl2N6O — CID 118006433

IUPAC[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine
SMILESCOc1nc2ccc(C(N)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H26Cl2N6O/c1-38-19-35-18-28(38)31(34,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(37-27)40-2)16-20-4-11-24(12-5-20)39-15-3-14-36-39/h3-15,17-19H,16,34H2,1-2H3
InChIKeyZSUTWDBYCLBLLN-UHFFFAOYSA-N
MW569.50 g/mol
LogP6.31
Rot. Bonds7

About [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine

[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine (PubChem CID 118006433) has the molecular formula C31H26Cl2N6O and a molecular weight of 569.50 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine
PubChem CID118006433
Molecular FormulaC31H26Cl2N6O
Molecular Weight569.50 g/mol
Exact Mass568.15
IUPAC Name[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine
SMILESCOc1nc2ccc(C(N)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H26Cl2N6O/c1-38-19-35-18-28(38)31(34,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(37-27)40-2)16-20-4-11-24(12-5-20)39-15-3-14-36-39/h3-15,17-19H,16,34H2,1-2H3
InChIKeyZSUTWDBYCLBLLN-UHFFFAOYSA-N
XLogP6.31
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine (CID 118006433) is [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine is COc1nc2ccc(C(N)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine?
The InChIKey is ZSUTWDBYCLBLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N6O/c1-38-19-35-18-28(38)31(34,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(37-27)40-2)16-20-4-11-24(12-5-20)39-15-3-14-36-39/h3-15,17-19H,16,34H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine?
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine has a molecular weight of 569.50 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 118006433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).