[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate

C35H52N2O3 — CID 70692559

IUPAC[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C35H52N2O3/c1-27(18-26-40-29(3)38)14-16-31-28(2)15-17-32-34(31,4)19-10-20-35(32,5)33(39)37-24-22-36(23-25-37)21-9-13-30-11-7-6-8-12-30/h6-9,11-13,27,31-32H,2,10,14-26H2,1,3-5H3/b13-9+/t27-,31-,32+,34+,35-/m0/s1
InChIKeyXWAVHHDOYVVHPD-ZYRAMJAGSA-N
MW548.81 g/mol
LogP6.99
Rot. Bonds10

About [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate

[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate (PubChem CID 70692559) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate.

Molecular Properties

Compound Name[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
PubChem CID70692559
Molecular FormulaC35H52N2O3
Molecular Weight548.81 g/mol
Exact Mass548.40
IUPAC Name[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C35H52N2O3/c1-27(18-26-40-29(3)38)14-16-31-28(2)15-17-32-34(31,4)19-10-20-35(32,5)33(39)37-24-22-36(23-25-37)21-9-13-30-11-7-6-8-12-30/h6-9,11-13,27,31-32H,2,10,14-26H2,1,3-5H3/b13-9+/t27-,31-,32+,34+,35-/m0/s1
InChIKeyXWAVHHDOYVVHPD-ZYRAMJAGSA-N
XLogP6.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate with MolForge

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Related Compounds

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-[3-[bis(3-phenylpropyl)amino]propyl]piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 44456949
methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate
CID 70666331
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70686251
[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-(4-phenylpiperazine-1-carbonyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70694611
[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70696652
6-(4-Ethylpiperazin-1-yl)hexyl 2,2-diphenylpropanoate
CID 76323230
Ethyl 1-(2,2-diphenylacetyl)-4-phenylpiperidine-4-carboxylate
CID 172434453
Ethyl 4-cyclohexyl-1-(2,2-diphenylacetyl)piperidine-4-carboxylate
CID 172438565
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 53494386
tert-butyl 1-(5-ethoxy-5-oxopentyl)-7-fluorospiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1'-carboxylate
CID 57805389
ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate
CID 59914006
ethyl (4aSR,8SR,8aSR)-2-[3-(4-fluorophenyl)propanoyl]decahydroisoquinoline-8-carboxylate
CID 86600514

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate?
The IUPAC name of [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate (CID 70692559) is [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate.
What is the SMILES notation for [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate?
The canonical SMILES for [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O.
What is the InChIKey of [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate?
The InChIKey is XWAVHHDOYVVHPD-ZYRAMJAGSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-27(18-26-40-29(3)38)14-16-31-28(2)15-17-32-34(31,4)19-10-20-35(32,5)33(39)37-24-22-36(23-25-37)21-9-13-30-11-7-6-8-12-30/h6-9,11-13,27,31-32H,2,10,14-26H2,1,3-5H3/b13-9+/t27-,31-,32+,34+,35-/m0/s1.
What are the key properties of [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate?
[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate has a molecular weight of 548.81 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate is sourced from PubChem (CID 70692559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).