3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one

C23H31N3O — CID 175834717

IUPAC3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one
SMILESCC(C)N(c1ccc2c(c1)CN(CC1CCC1)CC2)c1cccn(C)c1=O
InChIInChI=1S/C23H31N3O/c1-17(2)26(22-8-5-12-24(3)23(22)27)21-10-9-19-11-13-25(16-20(19)14-21)15-18-6-4-7-18/h5,8-10,12,14,17-18H,4,6-7,11,13,15-16H2,1-3H3
InChIKeyREYQVKCMEPGJPX-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.09
Rot. Bonds5

About 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one

3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one (PubChem CID 175834717) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one
PubChem CID175834717
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one
SMILESCC(C)N(c1ccc2c(c1)CN(CC1CCC1)CC2)c1cccn(C)c1=O
InChIInChI=1S/C23H31N3O/c1-17(2)26(22-8-5-12-24(3)23(22)27)21-10-9-19-11-13-25(16-20(19)14-21)15-18-6-4-7-18/h5,8-10,12,14,17-18H,4,6-7,11,13,15-16H2,1-3H3
InChIKeyREYQVKCMEPGJPX-UHFFFAOYSA-N
XLogP4.09
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one with MolForge

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Related Compounds

3-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-propylpyridin-2-one
CID 175834705
3-[[2-[2-(cyclopropylmethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one
CID 175834716
1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
CID 175834721
1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
CID 175834700
2-(cyclopropylmethyl)-N-(1,3-dimethylpyrazol-4-yl)-N-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705903
5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one
CID 168873678
5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one
CID 168873681
N-cyclopropyl-2-(cyclopropylmethyl)-N-phenyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 156705872
2-(cyclopropylmethyl)-N-ethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705986
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
2-(cyclopentylmethyl)-7-ethyl-3,4-dihydro-1H-isoquinoline
CID 171523042
2-(cyclopropylmethyl)-N-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705965

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one?
The IUPAC name of 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one (CID 175834717) is 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one?
The canonical SMILES for 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one is CC(C)N(c1ccc2c(c1)CN(CC1CCC1)CC2)c1cccn(C)c1=O.
What is the InChIKey of 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one?
The InChIKey is REYQVKCMEPGJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-17(2)26(22-8-5-12-24(3)23(22)27)21-10-9-19-11-13-25(16-20(19)14-21)15-18-6-4-7-18/h5,8-10,12,14,17-18H,4,6-7,11,13,15-16H2,1-3H3.
What are the key properties of 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one?
3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one has a molecular weight of 365.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one is sourced from PubChem (CID 175834717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).