N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide

C27H33ClN6O3 — CID 163277747

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

N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 163277747) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 163277747
• Molecular Formula: C27H33ClN6O3
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.23
• IUPAC Name: N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
• SMILES: CC1C(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)C1c1ccn(C)n1
• InChI: InChI=1S/C27H33ClN6O3/c1-16-24(20-4-5-32(3)31-20)25(16)26(36)30-23-12-17-11-21(19(28)10-18(17)13-29-23)33-6-8-34(9-7-33)27(2)15-37-14-22(27)35/h4-5,10-13,16,22,24-25,35H,6-9,14-15H2,1-3H3,(H,29,30,36)
• InChIKey: NFQZZQDXCCTAFZ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 163277747) is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-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]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is CC1C(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)C1c1ccn(C)n1.

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

The InChIKey is NFQZZQDXCCTAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-16-24(20-4-5-32(3)31-20)25(16)26(36)30-23-12-17-11-21(19(28)10-18(17)13-29-23)33-6-8-34(9-7-33)27(2)15-37-14-22(27)35/h4-5,10-13,16,22,24-25,35H,6-9,14-15H2,1-3H3,(H,29,30,36).

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

N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-methyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).