tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate

C30H34N6O5 — CID 135343036

About tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate

tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate (PubChem CID 135343036) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
• PubChem CID: 135343036
• Molecular Formula: C30H34N6O5
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.26
• IUPAC Name: tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
• SMILES: Cc1c(NC(=O)OC(C)(C)C)cncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)C3CC3C#N)cc2c1
• InChI: InChI=1S/C30H34N6O5/c1-16-21(13-32-15-24(16)35-28(39)41-30(5,6)7)17-8-18-11-25(36-26(37)20-9-19(20)12-31)33-14-22(18)23(10-17)34-27(38)40-29(2,3)4/h8,10-11,13-15,19-20H,9H2,1-7H3,(H,34,38)(H,35,39)(H,33,36,37)
• InChIKey: WAAVSHUKMMSJFE-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate (CID 135343036) is tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)cncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)C3CC3C#N)cc2c1.

What is the InChIKey of tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate?

The InChIKey is WAAVSHUKMMSJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-16-21(13-32-15-24(16)35-28(39)41-30(5,6)7)17-8-18-11-25(36-26(37)20-9-19(20)12-31)33-14-22(18)23(10-17)34-27(38)40-29(2,3)4/h8,10-11,13-15,19-20H,9H2,1-7H3,(H,34,38)(H,35,39)(H,33,36,37).

What are the key properties of tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate?

tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135343036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).