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

C29H37ClN6O3 — CID 163277653

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-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 163277653) has the molecular formula C29H37ClN6O3 and a molecular weight of 553.11 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-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 163277653
• Molecular Formula: C29H37ClN6O3
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.26
• 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-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)Cn1nccc1[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
• InChI: InChI=1S/C29H37ClN6O3/c1-18(2)15-36-24(4-5-32-36)21-13-22(21)28(38)33-27-12-19-11-25(23(30)10-20(19)14-31-27)34-6-8-35(9-7-34)29(3)17-39-16-26(29)37/h4-5,10-12,14,18,21-22,26,37H,6-9,13,15-17H2,1-3H3,(H,31,33,38)/t21-,22-,26+,29-/m0/s1
• InChIKey: CWOOJFZGOBSALR-HDNPHOJRSA-N
• XLogP: 3.75
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	3.75
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-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide (CID 163277653) 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-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide is CC(C)Cn1nccc1[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-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide?

The InChIKey is CWOOJFZGOBSALR-HDNPHOJRSA-N. The full InChI is InChI=1S/C29H37ClN6O3/c1-18(2)15-36-24(4-5-32-36)21-13-22(21)28(38)33-27-12-19-11-25(23(30)10-20(19)14-31-27)34-6-8-35(9-7-34)29(3)17-39-16-26(29)37/h4-5,10-12,14,18,21-22,26,37H,6-9,13,15-17H2,1-3H3,(H,31,33,38)/t21-,22-,26+,29-/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-(2-methylpropyl)pyrazol-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-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 553.11 g/mol, XLogP of 3.75, 7 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-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163277653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).