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

C29H36ClN5O3 — CID 172536305

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

trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 172536305) has the molecular formula C29H36ClN5O3 and a molecular weight of 538.09 g/mol. Its IUPAC name is trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 172536305
• Molecular Formula: C29H36ClN5O3
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.25
• IUPAC Name: trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-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(C3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
• InChI: InChI=1S/C29H36ClN5O3/c1-17(2)35-25(4-7-32-35)22-13-23(22)28(37)33-27-12-19-10-21(24(30)11-20(19)14-31-27)18-5-8-34(9-6-18)29(3)16-38-15-26(29)36/h4,7,10-12,14,17-18,22-23,26,36H,5-6,8-9,13,15-16H2,1-3H3,(H,31,33,37)/t22-,23-,26-,29+/m1/s1
• InChIKey: PWZGFZIHKQNFME-ODQFMULZSA-N
• XLogP: 4.74
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 172536305) is trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-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(C3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1.

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

The InChIKey is PWZGFZIHKQNFME-ODQFMULZSA-N. The full InChI is InChI=1S/C29H36ClN5O3/c1-17(2)35-25(4-7-32-35)22-13-23(22)28(37)33-27-12-19-10-21(24(30)11-20(19)14-31-27)18-5-8-34(9-6-18)29(3)16-38-15-26(29)36/h4,7,10-12,14,17-18,22-23,26,36H,5-6,8-9,13,15-16H2,1-3H3,(H,31,33,37)/t22-,23-,26-,29+/m1/s1.

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

trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172536305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).