(E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one

C25H42N2O2 — CID 175180096

IUPAC(E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one
SMILESC=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)N1CCN(C)CC1
InChIInChI=1S/C25H42N2O2/c1-17(15-23(29)27-13-11-26(6)12-14-27)7-9-20-18(2)8-10-21-24(20)19(3)16-22(28)25(21,4)5/h15,19-22,24,28H,2,7-14,16H2,1,3-6H3/b17-15+
InChIKeyPYFWKZQHUJCSNM-BMRADRMJSA-N
MW402.62 g/mol
LogP4.11
Rot. Bonds4

About (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one

(E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one (PubChem CID 175180096) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one
PubChem CID175180096
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name(E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one
SMILESC=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)N1CCN(C)CC1
InChIInChI=1S/C25H42N2O2/c1-17(15-23(29)27-13-11-26(6)12-14-27)7-9-20-18(2)8-10-21-24(20)19(3)16-22(28)25(21,4)5/h15,19-22,24,28H,2,7-14,16H2,1,3-6H3/b17-15+
InChIKeyPYFWKZQHUJCSNM-BMRADRMJSA-N
XLogP4.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal
CID 175247683
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
methyl (1S,4S,5R)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4-methyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 91884789
(1R,3R,4aS,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 38353353
(1R,3S,4aR,5S,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 51683688
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide
CID 154635122
(E)-3,7,11,15-tetramethyl-1-(4-methylpiperidin-1-yl)hexadec-2-en-1-one
CID 21297947
methyl (2E,4E)-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienoate
CID 14218563
9-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,6-diene-1,5-diol
CID 162864992
1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one
CID 25280992
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245

Frequently Asked Questions

What is the IUPAC name of (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one?
The IUPAC name of (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one (CID 175180096) is (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one?
The canonical SMILES for (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one is C=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)N1CCN(C)CC1.
What is the InChIKey of (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one?
The InChIKey is PYFWKZQHUJCSNM-BMRADRMJSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-17(15-23(29)27-13-11-26(6)12-14-27)7-9-20-18(2)8-10-21-24(20)19(3)16-22(28)25(21,4)5/h15,19-22,24,28H,2,7-14,16H2,1,3-6H3/b17-15+.
What are the key properties of (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one?
(E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one has a molecular weight of 402.62 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methyl-1-(4-methylpiperazin-1-yl)pent-2-en-1-one is sourced from PubChem (CID 175180096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).