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

IUPACN-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1=CC2=C(C=C1C3=CC(=C4C=NC(=CC4=C3)NC(=O)C5CC5C#N)Cl)OC(=O)N2CC6=CC=C(C=C6)OC
InChIInChI=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)
InChIKeyDDQVVGVIYXLZHS-UHFFFAOYSA-N
MW539.00 g/mol
LogP4.90
Rot. Bonds6

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 539.00 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 NameN-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342399
Molecular FormulaC30H23ClN4O4
Molecular Weight539.00 g/mol
Exact Mass538.14
IUPAC NameN-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCC1=CC2=C(C=C1C3=CC(=C4C=NC(=CC4=C3)NC(=O)C5CC5C#N)Cl)OC(=O)N2CC6=CC=C(C=C6)OC
InChIInChI=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)
InChIKeyDDQVVGVIYXLZHS-UHFFFAOYSA-N
XLogP4.90
TPSA105.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity979

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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 CC1=CC2=C(C=C1C3=CC(=C4C=NC(=CC4=C3)NC(=O)C5CC5C#N)Cl)OC(=O)N2CC6=CC=C(C=C6)OC.
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 539.00 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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).