3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide

C22H25ClN6O2 — CID 57330002

IUPAC3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H25ClN6O2/c1-14(27-22(30)20-21(24)26-7-6-25-20)18-13-15-3-2-4-16(23)19(15)17(28-18)5-8-29-9-11-31-12-10-29/h2-4,6-7,13-14H,5,8-12H2,1H3,(H2,24,26)(H,27,30)/t14-/m0/s1
InChIKeyVGYUHRPWZUCLEF-AWEZNQCLSA-N
MW440.94 g/mol
LogP2.63
Rot. Bonds6

About 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 57330002) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
PubChem CID57330002
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H25ClN6O2/c1-14(27-22(30)20-21(24)26-7-6-25-20)18-13-15-3-2-4-16(23)19(15)17(28-18)5-8-29-9-11-31-12-10-29/h2-4,6-7,13-14H,5,8-12H2,1H3,(H2,24,26)(H,27,30)/t14-/m0/s1
InChIKeyVGYUHRPWZUCLEF-AWEZNQCLSA-N
XLogP2.63
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide (CID 57330002) is 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.
What is the InChIKey of 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is VGYUHRPWZUCLEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-14(27-22(30)20-21(24)26-7-6-25-20)18-13-15-3-2-4-16(23)19(15)17(28-18)5-8-29-9-11-31-12-10-29/h2-4,6-7,13-14H,5,8-12H2,1H3,(H2,24,26)(H,27,30)/t14-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 57330002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).