N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide

C26H35ClN4O4 — CID 170538509

About N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide

N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide (PubChem CID 170538509) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide
• PubChem CID: 170538509
• Molecular Formula: C26H35ClN4O4
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.23
• IUPAC Name: N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide
• SMILES: CC(C)(O)C1CC(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)C1
• InChI: InChI=1S/C26H35ClN4O4/c1-25(2,34)19-8-17(9-19)24(33)29-23-12-16-11-21(20(27)10-18(16)13-28-23)30-4-6-31(7-5-30)26(3)15-35-14-22(26)32/h10-13,17,19,22,32,34H,4-9,14-15H2,1-3H3,(H,28,29,33)
• InChIKey: GEWUGQNARLEPQH-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide?

The IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide (CID 170538509) is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide is CC(C)(O)C1CC(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)C1.

What is the InChIKey of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide?

The InChIKey is GEWUGQNARLEPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-25(2,34)19-8-17(9-19)24(33)29-23-12-16-11-21(20(27)10-18(16)13-28-23)30-4-6-31(7-5-30)26(3)15-35-14-22(26)32/h10-13,17,19,22,32,34H,4-9,14-15H2,1-3H3,(H,28,29,33).

What are the key properties of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide?

N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide has a molecular weight of 503.04 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 170538509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).