1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one

C19H22Cl2N2O2 — CID 166413069

IUPAC1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCc3cc(Cl)c(Cl)cc3C2C)C1
InChIInChI=1S/C19H22Cl2N2O2/c1-3-18(24)22-7-4-5-14(11-22)19(25)23-8-6-13-9-16(20)17(21)10-15(13)12(23)2/h3,9-10,12,14H,1,4-8,11H2,2H3
InChIKeyVKABSOKHRUEXJV-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.86
Rot. Bonds2

About 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one

1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 166413069) has the molecular formula C19H22Cl2N2O2 and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID166413069
Molecular FormulaC19H22Cl2N2O2
Molecular Weight381.30 g/mol
Exact Mass380.11
IUPAC Name1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCc3cc(Cl)c(Cl)cc3C2C)C1
InChIInChI=1S/C19H22Cl2N2O2/c1-3-18(24)22-7-4-5-14(11-22)19(25)23-8-6-13-9-16(20)17(21)10-15(13)12(23)2/h3,9-10,12,14H,1,4-8,11H2,2H3
InChIKeyVKABSOKHRUEXJV-UHFFFAOYSA-N
XLogP3.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413068
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 59396303
1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411246
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-[3-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411385
1-[3-[(2S)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166413055
1-[3-[3-(3-fluoro-5-hydroxyphenyl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 167992809
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954588

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 166413069) is 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCc3cc(Cl)c(Cl)cc3C2C)C1.
What is the InChIKey of 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VKABSOKHRUEXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2/c1-3-18(24)22-7-4-5-14(11-22)19(25)23-8-6-13-9-16(20)17(21)10-15(13)12(23)2/h3,9-10,12,14H,1,4-8,11H2,2H3.
What are the key properties of 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one?
1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 381.30 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166413069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).