4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide

C33H26ClN5O3 — CID 90908639

IUPAC4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide
SMILESCn1ccnc1C(O)(c1ccc(C(=O)Nc2cccnc2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIInChI=1S/C33H26ClN5O3/c1-38-16-15-36-32(38)33(42,23-10-8-21(9-11-23)31(41)37-26-7-4-14-35-20-26)24-12-13-29-28(18-24)27(19-30(40)39(29)2)22-5-3-6-25(34)17-22/h3-20,42H,1-2H3,(H,37,41)
InChIKeySUOHXZIYPKGMDM-UHFFFAOYSA-N
MW576.06 g/mol
LogP5.52
Rot. Bonds6

About 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide

4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide (PubChem CID 90908639) has the molecular formula C33H26ClN5O3 and a molecular weight of 576.06 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide
PubChem CID90908639
Molecular FormulaC33H26ClN5O3
Molecular Weight576.06 g/mol
Exact Mass575.17
IUPAC Name4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide
SMILESCn1ccnc1C(O)(c1ccc(C(=O)Nc2cccnc2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIInChI=1S/C33H26ClN5O3/c1-38-16-15-36-32(38)33(42,23-10-8-21(9-11-23)31(41)37-26-7-4-14-35-20-26)24-12-13-29-28(18-24)27(19-30(40)39(29)2)22-5-3-6-25(34)17-22/h3-20,42H,1-2H3,(H,37,41)
InChIKeySUOHXZIYPKGMDM-UHFFFAOYSA-N
XLogP5.52
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide (CID 90908639) is 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide is Cn1ccnc1C(O)(c1ccc(C(=O)Nc2cccnc2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide?
The InChIKey is SUOHXZIYPKGMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN5O3/c1-38-16-15-36-32(38)33(42,23-10-8-21(9-11-23)31(41)37-26-7-4-14-35-20-26)24-12-13-29-28(18-24)27(19-30(40)39(29)2)22-5-3-6-25(34)17-22/h3-20,42H,1-2H3,(H,37,41).
What are the key properties of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide?
4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide has a molecular weight of 576.06 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(1-methylimidazol-2-yl)methyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 90908639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).