(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one

C26H40N2O4 — CID 159027732

IUPAC(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one
SMILESCO[C@H](C(=O)CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C(C)C
InChIInChI=1S/C26H40N2O4/c1-19(2)25(30-3)23(29)17-21-9-7-20(8-10-21)11-12-27-13-15-28(16-14-27)22-5-4-6-24-26(22)32-18-31-24/h4-6,19-21,25H,7-18H2,1-3H3/t20?,21?,25-/m0/s1
InChIKeyJUMHJPXMVXEBDF-BAWHURIHSA-N
MW444.62 g/mol
LogP4.36
Rot. Bonds9

About (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one

(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one (PubChem CID 159027732) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one
PubChem CID159027732
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one
SMILESCO[C@H](C(=O)CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C(C)C
InChIInChI=1S/C26H40N2O4/c1-19(2)25(30-3)23(29)17-21-9-7-20(8-10-21)11-12-27-13-15-28(16-14-27)22-5-4-6-24-26(22)32-18-31-24/h4-6,19-21,25H,7-18H2,1-3H3/t20?,21?,25-/m0/s1
InChIKeyJUMHJPXMVXEBDF-BAWHURIHSA-N
XLogP4.36
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxybutan-2-one
CID 159828519
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 149366041
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one
CID 159249472
1-[2-[4-(benzenesulfonylmethyl)cyclohexyl]ethyl]-4-(1,3-benzodioxol-4-yl)piperazine
CID 158085168
N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 123137607
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-ethoxybutan-2-one
CID 147157174
2-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(3-chlorocyclobutyl)ethanone
CID 159649883
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-[(3S)-oxan-3-yl]propan-2-one
CID 148937685
2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N,N-dimethylacetamide;hydrochloride
CID 158018409
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine
CID 70290042
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-piperidin-3-ylacetamide
CID 123539943

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one?
The IUPAC name of (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one (CID 159027732) is (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one.
What is the SMILES notation for (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one?
The canonical SMILES for (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one is CO[C@H](C(=O)CC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C(C)C.
What is the InChIKey of (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one?
The InChIKey is JUMHJPXMVXEBDF-BAWHURIHSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-19(2)25(30-3)23(29)17-21-9-7-20(8-10-21)11-12-27-13-15-28(16-14-27)22-5-4-6-24-26(22)32-18-31-24/h4-6,19-21,25H,7-18H2,1-3H3/t20?,21?,25-/m0/s1.
What are the key properties of (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one?
(3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one has a molecular weight of 444.62 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-4-methylpentan-2-one is sourced from PubChem (CID 159027732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).