(7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone

C17H20N2O — CID 161471913

IUPAC(7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESC#CC1=CCCC2=C1CC(C(=O)N1CCN(C)CC1)=C2
InChIInChI=1S/C17H20N2O/c1-3-13-5-4-6-14-11-15(12-16(13)14)17(20)19-9-7-18(2)8-10-19/h1,5,11H,4,6-10,12H2,2H3
InChIKeyWDEXRZMEKJIOBP-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.74
Rot. Bonds1

About (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone

(7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 161471913) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID161471913
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESC#CC1=CCCC2=C1CC(C(=O)N1CCN(C)CC1)=C2
InChIInChI=1S/C17H20N2O/c1-3-13-5-4-6-14-11-15(12-16(13)14)17(20)19-9-7-18(2)8-10-19/h1,5,11H,4,6-10,12H2,2H3
InChIKeyWDEXRZMEKJIOBP-UHFFFAOYSA-N
XLogP1.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 147843371
(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 71239652
azetidin-1-yl(cyclopenten-1-yl)methanone
CID 126994970
1H-inden-2-yl(pyrrolidin-1-yl)methanone
CID 166438542
2-amino-3-[[5-(4-methylpiperazine-1-carbonyl)cyclohexa-1,5-dien-1-yl]methyl]-5,5-diphenylimidazol-4-one
CID 89248063
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 58356211
(4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone
CID 167073113
1-[5-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]ethanone
CID 143263427
azocan-1-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 117068106
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354

Frequently Asked Questions

What is the IUPAC name of (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 161471913) is (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone is C#CC1=CCCC2=C1CC(C(=O)N1CCN(C)CC1)=C2.
What is the InChIKey of (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WDEXRZMEKJIOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-13-5-4-6-14-11-15(12-16(13)14)17(20)19-9-7-18(2)8-10-19/h1,5,11H,4,6-10,12H2,2H3.
What are the key properties of (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone?
(7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 268.36 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethynyl-4,5-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 161471913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).