3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide

C37H35N7O3 — CID 166669384

IUPAC3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
SMILESCC(C)Oc1ccc(-c2cnc(N)c(C(=O)N[C@@H](C)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(O)N3c3ccccc3)n2)cc1
InChIInChI=1S/C37H35N7O3/c1-23(2)47-30-17-15-26(16-18-30)31-21-39-35(38)34(42-31)36(45)41-24(3)32-19-28-10-8-9-27(14-13-25-20-40-43(4)22-25)33(28)37(46)44(32)29-11-6-5-7-12-29/h5-12,15-24,37,46H,1-4H3,(H2,38,39)(H,41,45)/t24-,37?/m0/s1
InChIKeyFSVMXTGQIOTQPZ-OISKDISKSA-N
MW625.73 g/mol
LogP5.32
Rot. Bonds7

About 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide (PubChem CID 166669384) has the molecular formula C37H35N7O3 and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
PubChem CID166669384
Molecular FormulaC37H35N7O3
Molecular Weight625.73 g/mol
Exact Mass625.28
IUPAC Name3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
SMILESCC(C)Oc1ccc(-c2cnc(N)c(C(=O)N[C@@H](C)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(O)N3c3ccccc3)n2)cc1
InChIInChI=1S/C37H35N7O3/c1-23(2)47-30-17-15-26(16-18-30)31-21-39-35(38)34(42-31)36(45)41-24(3)32-19-28-10-8-9-27(14-13-25-20-40-43(4)22-25)33(28)37(46)44(32)29-11-6-5-7-12-29/h5-12,15-24,37,46H,1-4H3,(H2,38,39)(H,41,45)/t24-,37?/m0/s1
InChIKeyFSVMXTGQIOTQPZ-OISKDISKSA-N
XLogP5.32
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide (CID 166669384) is 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide is CC(C)Oc1ccc(-c2cnc(N)c(C(=O)N[C@@H](C)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(O)N3c3ccccc3)n2)cc1.
What is the InChIKey of 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?
The InChIKey is FSVMXTGQIOTQPZ-OISKDISKSA-N. The full InChI is InChI=1S/C37H35N7O3/c1-23(2)47-30-17-15-26(16-18-30)31-21-39-35(38)34(42-31)36(45)41-24(3)32-19-28-10-8-9-27(14-13-25-20-40-43(4)22-25)33(28)37(46)44(32)29-11-6-5-7-12-29/h5-12,15-24,37,46H,1-4H3,(H2,38,39)(H,41,45)/t24-,37?/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?
3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide has a molecular weight of 625.73 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[1-hydroxy-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1H-isoquinolin-3-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 166669384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).