(1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide

C28H32ClN5O3 — CID 163277769

About (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide

(1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 163277769) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 163277769
• Molecular Formula: C28H32ClN5O3
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.22
• IUPAC Name: (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: C[C@@H]1[C@@H](C(=O)Nc2cc3cc(N4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)[C@@H]1c1ccccn1
• InChI: InChI=1S/C28H32ClN5O3/c1-17-25(21-5-3-4-6-30-21)26(17)27(36)32-24-13-18-12-22(20(29)11-19(18)14-31-24)33-7-9-34(10-8-33)28(2)16-37-15-23(28)35/h3-6,11-14,17,23,25-26,35H,7-10,15-16H2,1-2H3,(H,31,32,36)/t17-,23+,25-,26+,28-/m0/s1
• InChIKey: QPVTWCATODQLQQ-CGTYGBOGSA-N
• XLogP: 3.54
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide (CID 163277769) is (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide is C[C@@H]1[C@@H](C(=O)Nc2cc3cc(N4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)[C@@H]1c1ccccn1.

What is the InChIKey of (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is QPVTWCATODQLQQ-CGTYGBOGSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-17-25(21-5-3-4-6-30-21)26(17)27(36)32-24-13-18-12-22(20(29)11-19(18)14-31-24)33-7-9-34(10-8-33)28(2)16-37-15-23(28)35/h3-6,11-14,17,23,25-26,35H,7-10,15-16H2,1-2H3,(H,31,32,36)/t17-,23+,25-,26+,28-/m0/s1.

What are the key properties of (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

(1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163277769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).