6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one

C22H25N3O — CID 165152901

IUPAC6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(NCc3ccc(C4CCCCC4)cn3)ccc2c1=O
InChIInChI=1S/C22H25N3O/c1-25-12-11-17-13-19(9-10-21(17)22(25)26)24-15-20-8-7-18(14-23-20)16-5-3-2-4-6-16/h7-14,16,24H,2-6,15H2,1H3
InChIKeyHNYNIBSTTDRKHA-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.59
Rot. Bonds4

About 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one

6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one (PubChem CID 165152901) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one
PubChem CID165152901
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(NCc3ccc(C4CCCCC4)cn3)ccc2c1=O
InChIInChI=1S/C22H25N3O/c1-25-12-11-17-13-19(9-10-21(17)22(25)26)24-15-20-8-7-18(14-23-20)16-5-3-2-4-6-16/h7-14,16,24H,2-6,15H2,1H3
InChIKeyHNYNIBSTTDRKHA-UHFFFAOYSA-N
XLogP4.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one?
The IUPAC name of 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one (CID 165152901) is 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one is Cn1ccc2cc(NCc3ccc(C4CCCCC4)cn3)ccc2c1=O.
What is the InChIKey of 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one?
The InChIKey is HNYNIBSTTDRKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-25-12-11-17-13-19(9-10-21(17)22(25)26)24-15-20-8-7-18(14-23-20)16-5-3-2-4-6-16/h7-14,16,24H,2-6,15H2,1H3.
What are the key properties of 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one?
6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one has a molecular weight of 347.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclohexyl-2-pyridinyl)methylamino]-2-methylisoquinolin-1-one is sourced from PubChem (CID 165152901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).