2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid

C31H31N5O4 — CID 170559515

About 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170559515) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
• PubChem CID: 170559515
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
• SMILES: Nc1nccc2ccc(-c3ccc4nn([C@H]5CCN(CCO)C5)c(COc5ccccc5CC(=O)O)c4c3)cc12
• InChI: InChI=1S/C31H31N5O4/c32-31-25-15-21(6-5-20(25)9-11-33-31)22-7-8-27-26(16-22)28(36(34-27)24-10-12-35(18-24)13-14-37)19-40-29-4-2-1-3-23(29)17-30(38)39/h1-9,11,15-16,24,37H,10,12-14,17-19H2,(H2,32,33)(H,38,39)/t24-/m0/s1
• InChIKey: IHYCVHHTTFEBDA-DEOSSOPVSA-N
• XLogP: 4.28
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid (CID 170559515) is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid is Nc1nccc2ccc(-c3ccc4nn([C@H]5CCN(CCO)C5)c(COc5ccccc5CC(=O)O)c4c3)cc12.

What is the InChIKey of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid?

The InChIKey is IHYCVHHTTFEBDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H31N5O4/c32-31-25-15-21(6-5-20(25)9-11-33-31)22-7-8-27-26(16-22)28(36(34-27)24-10-12-35(18-24)13-14-37)19-40-29-4-2-1-3-23(29)17-30(38)39/h1-9,11,15-16,24,37H,10,12-14,17-19H2,(H2,32,33)(H,38,39)/t24-/m0/s1.

What are the key properties of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid?

2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 537.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).