cis-(1R,2R)-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 135342577

IUPACcis-(1R,2R)-N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCOc1ccc(Cn2c(=O)oc3cc(-c4cc(Cl)c5cnc(NC(=O)[C@@H]6C[C@H]6C#N)cc5c4)c(C)cc32)cc1
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)/t20-,23+/m0/s1
InChIKeyDDQVVGVIYXLZHS-NZQKXSOJSA-N
MW538.99 g/mol
LogP5.93
Rot. Bonds6

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

cis-(1R,2R)-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 135342577) has the molecular formula C30H23ClN4O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is cis-(1R,2R)-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 Namecis-(1R,2R)-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 CID135342577
Molecular FormulaC30H23ClN4O4
Molecular Weight538.99 g/mol
Exact Mass538.14
IUPAC Namecis-(1R,2R)-N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCOc1ccc(Cn2c(=O)oc3cc(-c4cc(Cl)c5cnc(NC(=O)[C@@H]6C[C@H]6C#N)cc5c4)c(C)cc32)cc1
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)/t20-,23+/m0/s1
InChIKeyDDQVVGVIYXLZHS-NZQKXSOJSA-N
XLogP5.93
TPSA110.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2R)-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 cis-(1R,2R)-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 cis-(1R,2R)-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 135342577) is cis-(1R,2R)-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 cis-(1R,2R)-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 cis-(1R,2R)-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)[C@@H]6C[C@H]6C#N)cc5c4)c(C)cc32)cc1.
What is the InChIKey of cis-(1R,2R)-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-NZQKXSOJSA-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)/t20-,23+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-chloro-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-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 cis-(1R,2R)-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 135342577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).