methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate

C26H42N2O4 — CID 139670263

IUPACmethyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=C(N2CCN(C3=C(CCC(=O)OC)CCCC3C)CC2)C(C)CCC1
InChIInChI=1S/C26H42N2O4/c1-19-7-5-9-21(11-13-23(29)31-3)25(19)27-15-17-28(18-16-27)26-20(2)8-6-10-22(26)12-14-24(30)32-4/h19-20H,5-18H2,1-4H3
InChIKeyHGJAYCUUKUVSDF-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.66
Rot. Bonds8

About methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate

methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate (PubChem CID 139670263) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate
PubChem CID139670263
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Namemethyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=C(N2CCN(C3=C(CCC(=O)OC)CCCC3C)CC2)C(C)CCC1
InChIInChI=1S/C26H42N2O4/c1-19-7-5-9-21(11-13-23(29)31-3)25(19)27-15-17-28(18-16-27)26-20(2)8-6-10-22(26)12-14-24(30)32-4/h19-20H,5-18H2,1-4H3
InChIKeyHGJAYCUUKUVSDF-UHFFFAOYSA-N
XLogP4.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate 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 3-[2-(2-oxocyclopentyl)pyrrolidin-1-yl]propanoate
CID 79544027
methyl 3-(2,6-dimethylpiperidin-1-yl)propanoate
CID 14810577
methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate
CID 139618322
methyl 3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate
CID 111145348
methyl 3-(6-pyrrolidin-1-ylcyclohexen-1-yl)propanoate
CID 54342619
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
methyl 5-(cyclopentylmethylamino)-4-hydroxypentanoate
CID 115123592
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
(2S)-5-methoxy-2-[(2-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825515
methyl 3-(2-methylazepan-1-yl)propanoate;hydrochloride
CID 20846518
(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61359148

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate?
The IUPAC name of methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate (CID 139670263) is methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate is COC(=O)CCC1=C(N2CCN(C3=C(CCC(=O)OC)CCCC3C)CC2)C(C)CCC1.
What is the InChIKey of methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate?
The InChIKey is HGJAYCUUKUVSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-19-7-5-9-21(11-13-23(29)31-3)25(19)27-15-17-28(18-16-27)26-20(2)8-6-10-22(26)12-14-24(30)32-4/h19-20H,5-18H2,1-4H3.
What are the key properties of methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate?
methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate has a molecular weight of 446.63 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-[2-(3-methoxy-3-oxopropyl)-6-methylcyclohexen-1-yl]piperazin-1-yl]-3-methylcyclohexen-1-yl]propanoate is sourced from PubChem (CID 139670263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).