tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H29ClN4O4 — CID 122451778

About tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122451778) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 122451778
• Molecular Formula: C25H29ClN4O4
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.19
• IUPAC Name: tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN(c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)c1nccc2ccc(Cl)cc12
• InChI: InChI=1S/C25H29ClN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)20-11-10-18(15-28-20)29(7)21-19-14-17(26)9-8-16(19)12-13-27-21/h8-15H,1-7H3
• InChIKey: YPLJLIOKRVTONO-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122451778) is tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN(c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)c1nccc2ccc(Cl)cc12.

What is the InChIKey of tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is YPLJLIOKRVTONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)20-11-10-18(15-28-20)29(7)21-19-14-17(26)9-8-16(19)12-13-27-21/h8-15H,1-7H3.

What are the key properties of tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 484.98 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122451778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).