2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide

C18H22ClN3O2 — CID 68873926

IUPAC2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide
SMILESNC(CC1CCCCC1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H22ClN3O2/c19-14-10-13-12(6-7-21-17(13)23)9-16(14)22-18(24)15(20)8-11-4-2-1-3-5-11/h6-7,9-11,15H,1-5,8,20H2,(H,21,23)(H,22,24)
InChIKeyBHVXQQAOHUXHJX-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.42
Rot. Bonds4

About 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide

2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide (PubChem CID 68873926) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide.

Molecular Properties

Compound Name2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide
PubChem CID68873926
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide
SMILESNC(CC1CCCCC1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H22ClN3O2/c19-14-10-13-12(6-7-21-17(13)23)9-16(14)22-18(24)15(20)8-11-4-2-1-3-5-11/h6-7,9-11,15H,1-5,8,20H2,(H,21,23)(H,22,24)
InChIKeyBHVXQQAOHUXHJX-UHFFFAOYSA-N
XLogP3.42
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide?
The IUPAC name of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide (CID 68873926) is 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide.
What is the SMILES notation for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide?
The canonical SMILES for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide is NC(CC1CCCCC1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide?
The InChIKey is BHVXQQAOHUXHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-14-10-13-12(6-7-21-17(13)23)9-16(14)22-18(24)15(20)8-11-4-2-1-3-5-11/h6-7,9-11,15H,1-5,8,20H2,(H,21,23)(H,22,24).
What are the key properties of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide?
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide has a molecular weight of 347.85 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide is sourced from PubChem (CID 68873926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).