trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide

C28H35ClN6O3 — CID 163277808

About trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 163277808) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 163277808
• Molecular Formula: C28H35ClN6O3
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.25
• IUPAC Name: trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)n1nccc1[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
• InChI: InChI=1S/C28H35ClN6O3/c1-17(2)35-23(4-5-31-35)20-13-21(20)27(37)32-26-12-18-11-24(22(29)10-19(18)14-30-26)33-6-8-34(9-7-33)28(3)16-38-15-25(28)36/h4-5,10-12,14,17,20-21,25,36H,6-9,13,15-16H2,1-3H3,(H,30,32,37)/t20-,21-,25+,28-/m0/s1
• InChIKey: PFFCISAKFXPDON-JJCQKUKBSA-N
• XLogP: 3.68
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 163277808) is trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide is CC(C)n1nccc1[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1.

What is the InChIKey of trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide?

The InChIKey is PFFCISAKFXPDON-JJCQKUKBSA-N. The full InChI is InChI=1S/C28H35ClN6O3/c1-17(2)35-23(4-5-31-35)20-13-21(20)27(37)32-26-12-18-11-24(22(29)10-19(18)14-30-26)33-6-8-34(9-7-33)28(3)16-38-15-25(28)36/h4-5,10-12,14,17,20-21,25,36H,6-9,13,15-16H2,1-3H3,(H,30,32,37)/t20-,21-,25+,28-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 539.08 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).