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

C22H25ClN6O2 — CID 69080688

IUPAC3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
SMILESNc1nccnc1C(=O)NCCc1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H25ClN6O2/c23-17-3-1-2-15-14-16(4-6-27-22(30)20-21(24)26-8-7-25-20)28-18(19(15)17)5-9-29-10-12-31-13-11-29/h1-3,7-8,14H,4-6,9-13H2,(H2,24,26)(H,27,30)
InChIKeySCNDXSJMSKFWTQ-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.11
Rot. Bonds7

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

3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 69080688) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
PubChem CID69080688
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
SMILESNc1nccnc1C(=O)NCCc1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H25ClN6O2/c23-17-3-1-2-15-14-16(4-6-27-22(30)20-21(24)26-8-7-25-20)28-18(19(15)17)5-9-29-10-12-31-13-11-29/h1-3,7-8,14H,4-6,9-13H2,(H2,24,26)(H,27,30)
InChIKeySCNDXSJMSKFWTQ-UHFFFAOYSA-N
XLogP2.11
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide (CID 69080688) is 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide is Nc1nccnc1C(=O)NCCc1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.
What is the InChIKey of 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is SCNDXSJMSKFWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c23-17-3-1-2-15-14-16(4-6-27-22(30)20-21(24)26-8-7-25-20)28-18(19(15)17)5-9-29-10-12-31-13-11-29/h1-3,7-8,14H,4-6,9-13H2,(H2,24,26)(H,27,30).
What are the key properties of 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide?
3-amino-N-[2-[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 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 69080688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).