8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

C18H20N2O2 — CID 125446605

IUPAC8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
SMILESC[C@H]1CN(Cc2ccc3c4c(cccc24)C(=O)OC3)CCN1
InChIInChI=1S/C18H20N2O2/c1-12-9-20(8-7-19-12)10-13-5-6-14-11-22-18(21)16-4-2-3-15(13)17(14)16/h2-6,12,19H,7-11H2,1H3/t12-/m0/s1
InChIKeyJPCLGECFFJTJRE-LBPRGKRZSA-N
MW296.37 g/mol
LogP2.30
Rot. Bonds2

About 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one (PubChem CID 125446605) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one.

Molecular Properties

Compound Name8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
PubChem CID125446605
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
SMILESC[C@H]1CN(Cc2ccc3c4c(cccc24)C(=O)OC3)CCN1
InChIInChI=1S/C18H20N2O2/c1-12-9-20(8-7-19-12)10-13-5-6-14-11-22-18(21)16-4-2-3-15(13)17(14)16/h2-6,12,19H,7-11H2,1H3/t12-/m0/s1
InChIKeyJPCLGECFFJTJRE-LBPRGKRZSA-N
XLogP2.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-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

Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
1-[2-(4-Naphthalen-1-yl-piperidin-1-yl)-ethyl]-isochroman-6-carboxylic acid amide
CID 44461443
[2-[[2-[4-[(6-Methoxycarbonyl-2-naphthyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-oxo-ethyl]-dimethyl-sulfonium bromide (1d)
CID 73775242
Benzyl 10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylate
CID 24772644
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid methyl ester
CID 44275566
AA9 TG2 inhibitor
CID 132024475
(3S)-3-methyl-6-[2-[4-[2-[(3S)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 56970862
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 118940227
Methyl 4-((4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidin-1-yl) methyl)benzoate
CID 130453532
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid ethyl ester
CID 44275471
methyl 4-[2-[[2-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]ethyl]benzoate
CID 118721378

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The IUPAC name of 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one (CID 125446605) is 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one.
What is the SMILES notation for 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The canonical SMILES for 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one is C[C@H]1CN(Cc2ccc3c4c(cccc24)C(=O)OC3)CCN1.
What is the InChIKey of 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
The InChIKey is JPCLGECFFJTJRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12-9-20(8-7-19-12)10-13-5-6-14-11-22-18(21)16-4-2-3-15(13)17(14)16/h2-6,12,19H,7-11H2,1H3/t12-/m0/s1.
What are the key properties of 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one?
8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one has a molecular weight of 296.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S)-3-methylpiperazin-1-yl]methyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one is sourced from PubChem (CID 125446605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).