7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide

C30H31ClN4O3 — CID 10208727

IUPAC7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide
SMILESCc1cc(-c2c(OCCC3CCCC3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)cc(C)c1C
InChIInChI=1S/C30H31ClN4O3/c1-17-12-21(13-18(2)19(17)3)27-28(38-11-9-20-6-4-5-7-20)23-14-22(24(31)15-25(23)34-30(27)37)29(36)35-26-8-10-32-16-33-26/h8,10,12-16,20H,4-7,9,11H2,1-3H3,(H,34,37)(H,32,33,35,36)
InChIKeyANEKBACUWQLPQJ-UHFFFAOYSA-N
MW531.06 g/mol
LogP6.78
Rot. Bonds7

About 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide

7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide (PubChem CID 10208727) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide
PubChem CID10208727
Molecular FormulaC30H31ClN4O3
Molecular Weight531.06 g/mol
Exact Mass530.21
IUPAC Name7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide
SMILESCc1cc(-c2c(OCCC3CCCC3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)cc(C)c1C
InChIInChI=1S/C30H31ClN4O3/c1-17-12-21(13-18(2)19(17)3)27-28(38-11-9-20-6-4-5-7-20)23-14-22(24(31)15-25(23)34-30(27)37)29(36)35-26-8-10-32-16-33-26/h8,10,12-16,20H,4-7,9,11H2,1-3H3,(H,34,37)(H,32,33,35,36)
InChIKeyANEKBACUWQLPQJ-UHFFFAOYSA-N
XLogP6.78
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide?
The IUPAC name of 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide (CID 10208727) is 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide.
What is the SMILES notation for 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide?
The canonical SMILES for 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide is Cc1cc(-c2c(OCCC3CCCC3)c3cc(C(=O)Nc4ccncn4)c(Cl)cc3[nH]c2=O)cc(C)c1C.
What is the InChIKey of 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide?
The InChIKey is ANEKBACUWQLPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O3/c1-17-12-21(13-18(2)19(17)3)27-28(38-11-9-20-6-4-5-7-20)23-14-22(24(31)15-25(23)34-30(27)37)29(36)35-26-8-10-32-16-33-26/h8,10,12-16,20H,4-7,9,11H2,1-3H3,(H,34,37)(H,32,33,35,36).
What are the key properties of 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide?
7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide has a molecular weight of 531.06 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2-cyclopentylethoxy)-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide is sourced from PubChem (CID 10208727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).