1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane

C38H52N2O2 — CID 143530476

IUPAC1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane
SMILESCC.CC1CCCCN1CCCC(=O)c1cccc(OC2CCN(CC(C3=CC=CC4CC34)c3ccccc3)CC2)c1
InChIInChI=1S/C36H46N2O2.C2H6/c1-27-10-5-6-20-38(27)21-9-17-36(39)30-14-7-15-32(24-30)40-31-18-22-37(23-19-31)26-35(28-11-3-2-4-12-28)33-16-8-13-29-25-34(29)33;1-2/h2-4,7-8,11-16,24,27,29,31,34-35H,5-6,9-10,17-23,25-26H2,1H3;1-2H3
InChIKeyOCMFIPHCYHATOS-UHFFFAOYSA-N
MW568.85 g/mol
LogP8.31
Rot. Bonds11

About 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane

1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane (PubChem CID 143530476) has the molecular formula C38H52N2O2 and a molecular weight of 568.85 g/mol. Its IUPAC name is 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane.

Molecular Properties

Compound Name1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane
PubChem CID143530476
Molecular FormulaC38H52N2O2
Molecular Weight568.85 g/mol
Exact Mass568.40
IUPAC Name1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane
SMILESCC.CC1CCCCN1CCCC(=O)c1cccc(OC2CCN(CC(C3=CC=CC4CC34)c3ccccc3)CC2)c1
InChIInChI=1S/C36H46N2O2.C2H6/c1-27-10-5-6-20-38(27)21-9-17-36(39)30-14-7-15-32(24-30)40-31-18-22-37(23-19-31)26-35(28-11-3-2-4-12-28)33-16-8-13-29-25-34(29)33;1-2/h2-4,7-8,11-16,24,27,29,31,34-35H,5-6,9-10,17-23,25-26H2,1H3;1-2H3
InChIKeyOCMFIPHCYHATOS-UHFFFAOYSA-N
XLogP8.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane with MolForge

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Related Compounds

3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one
CID 58356732
4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one
CID 58356744
1-(3-aminophenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 82071339
4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one
CID 58356684
methane;2-methyl-1-(5-phenoxypentyl)piperidine
CID 158922703
1-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62629678
3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid
CID 56885414
1-(3-cyclopropyloxyphenyl)-4-phenylbutan-1-one
CID 105134475
1-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-3-phenylpropan-1-one
CID 158871162
1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one
CID 58356733
(2S)-2-amino-N-[3-(2-methylpiperidin-1-yl)propyl]-2-phenylacetamide
CID 104897103
4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
CID 58356680

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane?
The IUPAC name of 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane (CID 143530476) is 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane.
What is the SMILES notation for 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane?
The canonical SMILES for 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane is CC.CC1CCCCN1CCCC(=O)c1cccc(OC2CCN(CC(C3=CC=CC4CC34)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane?
The InChIKey is OCMFIPHCYHATOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O2.C2H6/c1-27-10-5-6-20-38(27)21-9-17-36(39)30-14-7-15-32(24-30)40-31-18-22-37(23-19-31)26-35(28-11-3-2-4-12-28)33-16-8-13-29-25-34(29)33;1-2/h2-4,7-8,11-16,24,27,29,31,34-35H,5-6,9-10,17-23,25-26H2,1H3;1-2H3.
What are the key properties of 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane?
1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane has a molecular weight of 568.85 g/mol, XLogP of 8.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane is sourced from PubChem (CID 143530476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).