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

C30H38ClN5O3 — CID 172536403

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

trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[2-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 172536403) has the molecular formula C30H38ClN5O3 and a molecular weight of 552.12 g/mol. Its IUPAC name is trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-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-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[2-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 172536403
• Molecular Formula: C30H38ClN5O3
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.27
• IUPAC Name: trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-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(C3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
• InChI: InChI=1S/C30H38ClN5O3/c1-18(2)15-36-26(4-7-33-36)23-13-24(23)29(38)34-28-12-20-10-22(25(31)11-21(20)14-32-28)19-5-8-35(9-6-19)30(3)17-39-16-27(30)37/h4,7,10-12,14,18-19,23-24,27,37H,5-6,8-9,13,15-17H2,1-3H3,(H,32,34,38)/t23-,24-,27+,30-/m0/s1
• InChIKey: HWNUKFLVTSLIAC-MLAYHDJRSA-N
• XLogP: 4.81
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-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-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[2-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide (CID 172536403) is trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-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-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-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-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-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(C3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1.

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

The InChIKey is HWNUKFLVTSLIAC-MLAYHDJRSA-N. The full InChI is InChI=1S/C30H38ClN5O3/c1-18(2)15-36-26(4-7-33-36)23-13-24(23)29(38)34-28-12-20-10-22(25(31)11-21(20)14-32-28)19-5-8-35(9-6-19)30(3)17-39-16-27(30)37/h4,7,10-12,14,18-19,23-24,27,37H,5-6,8-9,13,15-17H2,1-3H3,(H,32,34,38)/t23-,24-,27+,30-/m0/s1.

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

trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[2-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 552.12 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[2-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 172536403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).