N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C30H23ClN4O4 — CID 135342399

About N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342399) has the molecular formula C30H23ClN4O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 135342399
• Molecular Formula: C30H23ClN4O4
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: COc1ccc(Cn2c(=O)oc3cc(-c4cc(Cl)c5cnc(NC(=O)C6CC6C#N)cc5c4)c(C)cc32)cc1
• InChI: InChI=1S/C30H23ClN4O4/c1-16-7-26-27(39-30(37)35(26)15-17-3-5-21(38-2)6-4-17)12-22(16)18-8-19-11-28(33-14-24(19)25(31)10-18)34-29(36)23-9-20(23)13-32/h3-8,10-12,14,20,23H,9,15H2,1-2H3,(H,33,34,36)
• InChIKey: DDQVVGVIYXLZHS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 110.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342399) is N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is COc1ccc(Cn2c(=O)oc3cc(-c4cc(Cl)c5cnc(NC(=O)C6CC6C#N)cc5c4)c(C)cc32)cc1.

What is the InChIKey of N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is DDQVVGVIYXLZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O4/c1-16-7-26-27(39-30(37)35(26)15-17-3-5-21(38-2)6-4-17)12-22(16)18-8-19-11-28(33-14-24(19)25(31)10-18)34-29(36)23-9-20(23)13-32/h3-8,10-12,14,20,23H,9,15H2,1-2H3,(H,33,34,36).

What are the key properties of N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 538.99 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).