2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one

C21H25N3O3 — CID 95719935

IUPAC2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
SMILESCOc1c[nH]c(C(=O)N2CCC[C@H](N3CCc4ccccc4C3)C2)cc1=O
InChIInChI=1S/C21H25N3O3/c1-27-20-12-22-18(11-19(20)25)21(26)24-9-4-7-17(14-24)23-10-8-15-5-2-3-6-16(15)13-23/h2-3,5-6,11-12,17H,4,7-10,13-14H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyNSDIIYZZHFIDMM-KRWDZBQOSA-N
MW367.45 g/mol
LogP2.05
Rot. Bonds3

About 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one

2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one (PubChem CID 95719935) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
PubChem CID95719935
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
SMILESCOc1c[nH]c(C(=O)N2CCC[C@H](N3CCc4ccccc4C3)C2)cc1=O
InChIInChI=1S/C21H25N3O3/c1-27-20-12-22-18(11-19(20)25)21(26)24-9-4-7-17(14-24)23-10-8-15-5-2-3-6-16(15)13-23/h2-3,5-6,11-12,17H,4,7-10,13-14H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyNSDIIYZZHFIDMM-KRWDZBQOSA-N
XLogP2.05
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one with MolForge

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Related Compounds

5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 56883706
2-[(3R)-3-(3-fluoroanilino)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
CID 95728663
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 45216101
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
CID 95558043
5-methoxy-2-(2-phenylmorpholine-4-carbonyl)-1H-pyridin-4-one
CID 128963323
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121153561
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
CID 56891876
2-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-1H-pyridin-4-one
CID 125430948
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
5-methoxy-2-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-pyridin-4-one
CID 56873403
[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 124711878
(3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138384978

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one?
The IUPAC name of 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one (CID 95719935) is 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one?
The canonical SMILES for 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one is COc1c[nH]c(C(=O)N2CCC[C@H](N3CCc4ccccc4C3)C2)cc1=O.
What is the InChIKey of 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one?
The InChIKey is NSDIIYZZHFIDMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-20-12-22-18(11-19(20)25)21(26)24-9-4-7-17(14-24)23-10-8-15-5-2-3-6-16(15)13-23/h2-3,5-6,11-12,17H,4,7-10,13-14H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one?
2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one has a molecular weight of 367.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one is sourced from PubChem (CID 95719935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).