3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one

C26H30N2O3 — CID 142970389

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(C(=O)N2CCc3ccccc3C2)cc2ccc(OC)cc21
InChIInChI=1S/C26H30N2O3/c1-3-4-5-8-14-28-24-17-22(31-2)12-11-20(24)16-23(26(28)30)25(29)27-15-13-19-9-6-7-10-21(19)18-27/h6-7,9-12,16-17H,3-5,8,13-15,18H2,1-2H3
InChIKeyDWFHFPUTKUUARW-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.79
Rot. Bonds7

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one (PubChem CID 142970389) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one
PubChem CID142970389
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(C(=O)N2CCc3ccccc3C2)cc2ccc(OC)cc21
InChIInChI=1S/C26H30N2O3/c1-3-4-5-8-14-28-24-17-22(31-2)12-11-20(24)16-23(26(28)30)25(29)27-15-13-19-9-6-7-10-21(19)18-27/h6-7,9-12,16-17H,3-5,8,13-15,18H2,1-2H3
InChIKeyDWFHFPUTKUUARW-UHFFFAOYSA-N
XLogP4.79
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(3-methoxynaphthalen-2-yl)methanone
CID 9113222
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 24718476
1-[(7-methoxy-2-oxo-1-pentylquinoline-3-carbonyl)amino]cyclooctane-1-carboxylic acid
CID 142970273
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 110726074
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
CID 51931364
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42665897
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
methanol;7-methoxy-N-(1-methylcycloheptyl)-2-oxo-1-propylquinoline-3-carboxamide
CID 142970358
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
methyl 1-[(7-methoxy-2-oxo-1-propylquinoline-3-carbonyl)amino]cycloheptane-1-carboxylate
CID 142970265
3,4-dihydro-1H-isoquinolin-2-yl-[2-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]methanone
CID 100503279

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one (CID 142970389) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one is CCCCCCn1c(=O)c(C(=O)N2CCc3ccccc3C2)cc2ccc(OC)cc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one?
The InChIKey is DWFHFPUTKUUARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-4-5-8-14-28-24-17-22(31-2)12-11-20(24)16-23(26(28)30)25(29)27-15-13-19-9-6-7-10-21(19)18-27/h6-7,9-12,16-17H,3-5,8,13-15,18H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one has a molecular weight of 418.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-hexyl-7-methoxyquinolin-2-one is sourced from PubChem (CID 142970389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).