tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C27H29ClN6O2 — CID 67520796

About tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67520796) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 67520796
• Molecular Formula: C27H29ClN6O2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.20
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4cc5cccc(Cl)c5cn4)c3)cn2)CC1
• InChI: InChI=1S/C27H29ClN6O2/c1-27(2,3)36-26(35)33-9-7-20(8-10-33)34-16-19(14-32-34)18-11-21(25(29)31-13-18)24-12-17-5-4-6-23(28)22(17)15-30-24/h4-6,11-16,20H,7-10H2,1-3H3,(H2,29,31)
• InChIKey: DSILQRJURHKVNN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67520796) is tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4cc5cccc(Cl)c5cn4)c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is DSILQRJURHKVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-27(2,3)36-26(35)33-9-7-20(8-10-33)34-16-19(14-32-34)18-11-21(25(29)31-13-18)24-12-17-5-4-6-23(28)22(17)15-30-24/h4-6,11-16,20H,7-10H2,1-3H3,(H2,29,31).

What are the key properties of tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 505.02 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67520796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).