5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol

C24H37ClN2O — CID 143036814

IUPAC5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol
SMILESCN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC3CCCCC32)CC1
InChIInChI=1S/C24H37ClN2O/c1-26-13-15-27(16-14-26)18-23(20-9-6-10-21(25)17-20)24(28)12-5-4-8-19-7-2-3-11-22(19)24/h6,9-10,17,19,22-23,28H,2-5,7-8,11-16,18H2,1H3
InChIKeyAGIMOMYGFHQKKO-UHFFFAOYSA-N
MW405.03 g/mol
LogP4.78
Rot. Bonds4

About 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol

5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol (PubChem CID 143036814) has the molecular formula C24H37ClN2O and a molecular weight of 405.03 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol
PubChem CID143036814
Molecular FormulaC24H37ClN2O
Molecular Weight405.03 g/mol
Exact Mass404.26
IUPAC Name5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol
SMILESCN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC3CCCCC32)CC1
InChIInChI=1S/C24H37ClN2O/c1-26-13-15-27(16-14-26)18-23(20-9-6-10-21(25)17-20)24(28)12-5-4-8-19-7-2-3-11-22(19)24/h6,9-10,17,19,22-23,28H,2-5,7-8,11-16,18H2,1H3
InChIKeyAGIMOMYGFHQKKO-UHFFFAOYSA-N
XLogP4.78
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.03
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol with MolForge

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Related Compounds

1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride
CID 68854445
1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
CID 68853180
1-[(2S)-2-(3-chlorophenyl)-2-cyclopentylethyl]-4-methylpiperazine
CID 129382633
2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 59701308
1-[1-(3-chlorophenyl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]cyclohexan-1-ol
CID 59701265
1-[1-(3-chlorophenyl)-2-morpholin-4-ylethyl]cyclohexan-1-ol
CID 11717448
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 11383887
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
4-methyl-1-[1-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 143036918
1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11314118
1-[1-(3-chlorophenyl)-2-[4-[(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11330508
1-[1-(3-chlorophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 11443154

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol?
The IUPAC name of 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol (CID 143036814) is 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol.
What is the SMILES notation for 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol?
The canonical SMILES for 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol is CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC3CCCCC32)CC1.
What is the InChIKey of 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol?
The InChIKey is AGIMOMYGFHQKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN2O/c1-26-13-15-27(16-14-26)18-23(20-9-6-10-21(25)17-20)24(28)12-5-4-8-19-7-2-3-11-22(19)24/h6,9-10,17,19,22-23,28H,2-5,7-8,11-16,18H2,1H3.
What are the key properties of 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol?
5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol has a molecular weight of 405.03 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol is sourced from PubChem (CID 143036814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).