2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one

C21H27N3O3 — CID 172889998

IUPAC2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C21H27N3O3/c1-4-19(25)24-14-17-8-6-5-7-16(17)13-18(24)21(27)23-11-9-22(10-12-23)20(26)15(2)3/h4-8,15,18H,1,9-14H2,2-3H3/t18-/m0/s1
InChIKeyYZXZUEZTLUOGFT-SFHVURJKSA-N
MW369.47 g/mol
LogP1.45
Rot. Bonds3

About 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 172889998) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID172889998
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C21H27N3O3/c1-4-19(25)24-14-17-8-6-5-7-16(17)13-18(24)21(27)23-11-9-22(10-12-23)20(26)15(2)3/h4-8,15,18H,1,9-14H2,2-3H3/t18-/m0/s1
InChIKeyYZXZUEZTLUOGFT-SFHVURJKSA-N
XLogP1.45
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
CID 110921206
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
CID 119418886
1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136515730
tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one (CID 172889998) is 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one is C=CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is YZXZUEZTLUOGFT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-19(25)24-14-17-8-6-5-7-16(17)13-18(24)21(27)23-11-9-22(10-12-23)20(26)15(2)3/h4-8,15,18H,1,9-14H2,2-3H3/t18-/m0/s1.
What are the key properties of 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(3S)-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 172889998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).