[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol

C31H26ClN5O2 — CID 118012415

IUPAC[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol
SMILESCOc1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C31H26ClN5O2/c1-36-20-33-19-28(36)31(38,27-7-3-4-14-34-27)22-10-13-26-24(18-22)29(32)25(30(35-26)39-2)17-21-8-11-23(12-9-21)37-15-5-6-16-37/h3-16,18-20,38H,17H2,1-2H3
InChIKeyDIAWIEZZXYHQMQ-UHFFFAOYSA-N
MW536.04 g/mol
LogP5.69
Rot. Bonds7

About [4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol

[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol (PubChem CID 118012415) has the molecular formula C31H26ClN5O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol
PubChem CID118012415
Molecular FormulaC31H26ClN5O2
Molecular Weight536.04 g/mol
Exact Mass535.18
IUPAC Name[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol
SMILESCOc1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C31H26ClN5O2/c1-36-20-33-19-28(36)31(38,27-7-3-4-14-34-27)22-10-13-26-24(18-22)29(32)25(30(35-26)39-2)17-21-8-11-23(12-9-21)37-15-5-6-16-37/h3-16,18-20,38H,17H2,1-2H3
InChIKeyDIAWIEZZXYHQMQ-UHFFFAOYSA-N
XLogP5.69
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 55.69
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-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol (CID 118012415) is [4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol is COc1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol?
The InChIKey is DIAWIEZZXYHQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O2/c1-36-20-33-19-28(36)31(38,27-7-3-4-14-34-27)22-10-13-26-24(18-22)29(32)25(30(35-26)39-2)17-21-8-11-23(12-9-21)37-15-5-6-16-37/h3-16,18-20,38H,17H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol?
[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol has a molecular weight of 536.04 g/mol, XLogP of 5.69, 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-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-2-ylmethanol is sourced from PubChem (CID 118012415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).