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

C34H52N2O5 — CID 71473707

IUPACmethyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C34H52N2O5/c1-25(11-13-29-26(2)12-14-30-33(29,3)16-8-17-34(30,4)32(38)40-6)15-22-41-31(37)24-35-18-20-36(21-19-35)27-9-7-10-28(23-27)39-5/h7,9-10,23,25,29-30H,2,8,11-22,24H2,1,3-6H3/t25-,29-,30?,33+,34-/m0/s1
InChIKeyMGJVPVDDLGZEKT-AOGVRTSMSA-N
MW568.80 g/mol
LogP6.12
Rot. Bonds11

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

methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 71473707) has the molecular formula C34H52N2O5 and a molecular weight of 568.80 g/mol. Its IUPAC name is methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID71473707
Molecular FormulaC34H52N2O5
Molecular Weight568.80 g/mol
Exact Mass568.39
IUPAC Namemethyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C34H52N2O5/c1-25(11-13-29-26(2)12-14-30-33(29,3)16-8-17-34(30,4)32(38)40-6)15-22-41-31(37)24-35-18-20-36(21-19-35)27-9-7-10-28(23-27)39-5/h7,9-10,23,25,29-30H,2,8,11-22,24H2,1,3-6H3/t25-,29-,30?,33+,34-/m0/s1
InChIKeyMGJVPVDDLGZEKT-AOGVRTSMSA-N
XLogP6.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[4-(3-methoxyphenyl)piperazin-1-yl]acetate
CID 60690618
methyl 1,4a-dimethyl-6-methylidene-5-[2-[2-[(4-methylpiperidin-1-yl)methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 3462739
(1R,4aR,5R,8aR)-5-[(3S)-4-carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163003789
methyl (1R,4aR,5S,8aR)-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162809221
methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44656472
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10831597
N-cyclopentyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6467557
N-butan-2-yl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 17401834
N-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 78787987
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8592399
N-cyclohexyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6468252
N-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]propan-2-amine
CID 60841668

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 71473707) is methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is MGJVPVDDLGZEKT-AOGVRTSMSA-N. The full InChI is InChI=1S/C34H52N2O5/c1-25(11-13-29-26(2)12-14-30-33(29,3)16-8-17-34(30,4)32(38)40-6)15-22-41-31(37)24-35-18-20-36(21-19-35)27-9-7-10-28(23-27)39-5/h7,9-10,23,25,29-30H,2,8,11-22,24H2,1,3-6H3/t25-,29-,30?,33+,34-/m0/s1.
What are the key properties of methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 568.80 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S)-5-[(3S)-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 71473707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).