3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C18H26N2O2 — CID 167807249

IUPAC3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CN2CCN(C3CC3)CC2)c(O)c(=O)c1
InChIInChI=1S/C18H26N2O2/c1-13(2)14-3-4-15(18(22)17(21)11-14)12-19-7-9-20(10-8-19)16-5-6-16/h3-4,11,13,16H,5-10,12H2,1-2H3,(H,21,22)
InChIKeyBFJSCHJFTYJXHG-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.16
Rot. Bonds4

About 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 167807249) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID167807249
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CN2CCN(C3CC3)CC2)c(O)c(=O)c1
InChIInChI=1S/C18H26N2O2/c1-13(2)14-3-4-15(18(22)17(21)11-14)12-19-7-9-20(10-8-19)16-5-6-16/h3-4,11,13,16H,5-10,12H2,1-2H3,(H,21,22)
InChIKeyBFJSCHJFTYJXHG-UHFFFAOYSA-N
XLogP2.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

1-methyl-4-[(2-methyl-4-propan-2-ylphenyl)methyl]piperazine
CID 153025858
2-[(4-cyclohexylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 71591058
1-ethyl-4-[(2-fluoro-4-propan-2-ylphenyl)methyl]piperazine
CID 145147205
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226
4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
CID 4893279
4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-fluoroaniline
CID 64768462
(1S)-1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-fluorophenyl]ethanamine
CID 89490119
3-[[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 125422329
3-[(4-cyclopropylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 61441416
2-ethyl-5-propan-2-ylphenol
CID 45096246
4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 82979839
4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 773084

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 167807249) is 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(CN2CCN(C3CC3)CC2)c(O)c(=O)c1.
What is the InChIKey of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is BFJSCHJFTYJXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)14-3-4-15(18(22)17(21)11-14)12-19-7-9-20(10-8-19)16-5-6-16/h3-4,11,13,16H,5-10,12H2,1-2H3,(H,21,22).
What are the key properties of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropylpiperazin-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 167807249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).