tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate

C31H41N5O3 — CID 158962308

About tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate (PubChem CID 158962308) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate
• PubChem CID: 158962308
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate
• SMILES: Cn1ncc(-c2ccc3cnc(CC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2)c1CN1CCCCC1
• InChI: InChI=1S/C31H41N5O3/c1-31(2,3)39-30(38)36-14-10-22(11-15-36)29(37)18-26-17-25-16-23(8-9-24(25)19-32-26)27-20-33-34(4)28(27)21-35-12-6-5-7-13-35/h8-9,16-17,19-20,22H,5-7,10-15,18,21H2,1-4H3
• InChIKey: TUHMGVFLHILPHP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate (CID 158962308) is tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate is Cn1ncc(-c2ccc3cnc(CC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3c2)c1CN1CCCCC1.

What is the InChIKey of tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate?

The InChIKey is TUHMGVFLHILPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-31(2,3)39-30(38)36-14-10-22(11-15-36)29(37)18-26-17-25-16-23(8-9-24(25)19-32-26)27-20-33-34(4)28(27)21-35-12-6-5-7-13-35/h8-9,16-17,19-20,22H,5-7,10-15,18,21H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate has a molecular weight of 531.70 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 158962308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).