3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide

C25H22ClN5O2 — CID 118002721

IUPAC3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C2CC2)cnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H22ClN5O2/c1-14(29-24(32)22-23(27)28-13-19(30-22)15-10-11-15)20-12-16-6-5-9-18(26)21(16)25(33)31(20)17-7-3-2-4-8-17/h2-9,12-15H,10-11H2,1H3,(H2,27,28)(H,29,32)/t14-/m0/s1
InChIKeyQRRGJKKXPMPMMH-AWEZNQCLSA-N
MW459.94 g/mol
LogP4.38
Rot. Bonds5

About 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide

3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide (PubChem CID 118002721) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide
PubChem CID118002721
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C2CC2)cnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H22ClN5O2/c1-14(29-24(32)22-23(27)28-13-19(30-22)15-10-11-15)20-12-16-6-5-9-18(26)21(16)25(33)31(20)17-7-3-2-4-8-17/h2-9,12-15H,10-11H2,1H3,(H2,27,28)(H,29,32)/t14-/m0/s1
InChIKeyQRRGJKKXPMPMMH-AWEZNQCLSA-N
XLogP4.38
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide (CID 118002721) is 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C2CC2)cnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide?
The InChIKey is QRRGJKKXPMPMMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-14(29-24(32)22-23(27)28-13-19(30-22)15-10-11-15)20-12-16-6-5-9-18(26)21(16)25(33)31(20)17-7-3-2-4-8-17/h2-9,12-15H,10-11H2,1H3,(H2,27,28)(H,29,32)/t14-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide?
3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide has a molecular weight of 459.94 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-6-cyclopropylpyrazine-2-carboxamide is sourced from PubChem (CID 118002721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).