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

C36H54N2O4 — CID 70686251

IUPACmethyl (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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C36H54N2O4/c1-28(14-16-31-29(2)15-17-32-35(31,3)19-10-20-36(32,4)34(40)41-5)18-26-42-33(39)27-38-24-22-37(23-25-38)21-9-13-30-11-7-6-8-12-30/h6-9,11-13,28,31-32H,2,10,14-27H2,1,3-5H3/b13-9+/t28-,31-,32+,35+,36-/m0/s1
InChIKeyGSYALSJFNZWMOG-BFVXCJDLSA-N
MW578.84 g/mol
LogP6.62
Rot. Bonds12

About 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

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 (PubChem CID 70686251) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70686251
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Namemethyl (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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C36H54N2O4/c1-28(14-16-31-29(2)15-17-32-35(31,3)19-10-20-36(32,4)34(40)41-5)18-26-42-33(39)27-38-24-22-37(23-25-38)21-9-13-30-11-7-6-8-12-30/h6-9,11-13,28,31-32H,2,10,14-27H2,1,3-5H3/b13-9+/t28-,31-,32+,35+,36-/m0/s1
InChIKeyGSYALSJFNZWMOG-BFVXCJDLSA-N
XLogP6.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is GSYALSJFNZWMOG-BFVXCJDLSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-28(14-16-31-29(2)15-17-32-35(31,3)19-10-20-36(32,4)34(40)41-5)18-26-42-33(39)27-38-24-22-37(23-25-38)21-9-13-30-11-7-6-8-12-30/h6-9,11-13,28,31-32H,2,10,14-27H2,1,3-5H3/b13-9+/t28-,31-,32+,35+,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.84 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70686251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).