tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate

C35H33N5O6 — CID 140921557

About tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate

tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate (PubChem CID 140921557) has the molecular formula C35H33N5O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate
• PubChem CID: 140921557
• Molecular Formula: C35H33N5O6
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.24
• IUPAC Name: tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate
• SMILES: COc1ccc(Cn2c(=O)oc3cc(-c4cc(NC(=O)OC(C)(C)C)c5cnc(NC(=O)[C@@H]6C[C@H]6C#N)cc5c4)c(C)cc32)cc1
• InChI: InChI=1S/C35H33N5O6/c1-19-10-29-30(45-34(43)40(29)18-20-6-8-24(44-5)9-7-20)15-25(19)21-11-22-14-31(39-32(41)26-12-23(26)16-36)37-17-27(22)28(13-21)38-33(42)46-35(2,3)4/h6-11,13-15,17,23,26H,12,18H2,1-5H3,(H,38,42)(H,37,39,41)/t23-,26+/m0/s1
• InChIKey: WXBAJCKKVXUIJS-JYFHCDHNSA-N
• XLogP: 6.62
• TPSA: 148.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate (CID 140921557) is tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate is COc1ccc(Cn2c(=O)oc3cc(-c4cc(NC(=O)OC(C)(C)C)c5cnc(NC(=O)[C@@H]6C[C@H]6C#N)cc5c4)c(C)cc32)cc1.

What is the InChIKey of tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate?

The InChIKey is WXBAJCKKVXUIJS-JYFHCDHNSA-N. The full InChI is InChI=1S/C35H33N5O6/c1-19-10-29-30(45-34(43)40(29)18-20-6-8-24(44-5)9-7-20)15-25(19)21-11-22-14-31(39-32(41)26-12-23(26)16-36)37-17-27(22)28(13-21)38-33(42)46-35(2,3)4/h6-11,13-15,17,23,26H,12,18H2,1-5H3,(H,38,42)(H,37,39,41)/t23-,26+/m0/s1.

What are the key properties of tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate?

tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate has a molecular weight of 619.68 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-6-[3-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-1,3-benzoxazol-6-yl]isoquinolin-8-yl]carbamate is sourced from PubChem (CID 140921557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).