methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-(4-methylphenyl)piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C34H52N2O4 — CID 70692562

IUPACmethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-(4-methylphenyl)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(c2ccc(C)cc2)CC1
InChIInChI=1S/C34H52N2O4/c1-25-8-12-28(13-9-25)36-21-19-35(20-22-36)24-31(37)40-23-16-26(2)10-14-29-27(3)11-15-30-33(29,4)17-7-18-34(30,5)32(38)39-6/h8-9,12-13,26,29-30H,3,7,10-11,14-24H2,1-2,4-6H3/t26-,29-,30+,33+,34-/m0/s1
InChIKeyLBVBOKAMWAZSFX-KBUNHRSCSA-N
MW552.80 g/mol
LogP6.42
Rot. Bonds10

About methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-(4-methylphenyl)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-(4-methylphenyl)piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 70692562) has the molecular formula C34H52N2O4 and a molecular weight of 552.80 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-(4-methylphenyl)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-(4-methylphenyl)piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID70692562
Molecular FormulaC34H52N2O4
Molecular Weight552.80 g/mol
Exact Mass552.39
IUPAC Namemethyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-(4-methylphenyl)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(c2ccc(C)cc2)CC1
InChIInChI=1S/C34H52N2O4/c1-25-8-12-28(13-9-25)36-21-19-35(20-22-36)24-31(37)40-23-16-26(2)10-14-29-27(3)11-15-30-33(29,4)17-7-18-34(30,5)32(38)39-6/h8-9,12-13,26,29-30H,3,7,10-11,14-24H2,1-2,4-6H3/t26-,29-,30+,33+,34-/m0/s1
InChIKeyLBVBOKAMWAZSFX-KBUNHRSCSA-N
XLogP6.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 70692562) is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)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(c2ccc(C)cc2)CC1.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-[4-(4-methylphenyl)piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is LBVBOKAMWAZSFX-KBUNHRSCSA-N. The full InChI is InChI=1S/C34H52N2O4/c1-25-8-12-28(13-9-25)36-21-19-35(20-22-36)24-31(37)40-23-16-26(2)10-14-29-27(3)11-15-30-33(29,4)17-7-18-34(30,5)32(38)39-6/h8-9,12-13,26,29-30H,3,7,10-11,14-24H2,1-2,4-6H3/t26-,29-,30+,33+,34-/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-(4-methylphenyl)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-(4-methylphenyl)piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 552.80 g/mol, XLogP of 6.42, 10 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-(4-methylphenyl)piperazin-1-yl]acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 70692562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).