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

C33H49FN2O4 — CID 70688372

IUPACmethyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-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(F)cc2)CC1
InChIInChI=1S/C33H49FN2O4/c1-24(7-13-28-25(2)8-14-29-32(28,3)16-6-17-33(29,4)31(38)39-5)15-22-40-30(37)23-35-18-20-36(21-19-35)27-11-9-26(34)10-12-27/h9-12,24,28-29H,2,6-8,13-23H2,1,3-5H3/t24-,28-,29+,32+,33-/m0/s1
InChIKeyGHAZJMPSZXCBJV-FJSWLJHHSA-N
MW556.76 g/mol
LogP6.25
Rot. Bonds10

About methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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 70688372) has the molecular formula C33H49FN2O4 and a molecular weight of 556.76 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID70688372
Molecular FormulaC33H49FN2O4
Molecular Weight556.76 g/mol
Exact Mass556.37
IUPAC Namemethyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-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(F)cc2)CC1
InChIInChI=1S/C33H49FN2O4/c1-24(7-13-28-25(2)8-14-29-32(28,3)16-6-17-33(29,4)31(38)39-5)15-22-40-30(37)23-35-18-20-36(21-19-35)27-11-9-26(34)10-12-27/h9-12,24,28-29H,2,6-8,13-23H2,1,3-5H3/t24-,28-,29+,32+,33-/m0/s1
InChIKeyGHAZJMPSZXCBJV-FJSWLJHHSA-N
XLogP6.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 56.25
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)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 70688372) is methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCOC(=O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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 GHAZJMPSZXCBJV-FJSWLJHHSA-N. The full InChI is InChI=1S/C33H49FN2O4/c1-24(7-13-28-25(2)8-14-29-32(28,3)16-6-17-33(29,4)31(38)39-5)15-22-40-30(37)23-35-18-20-36(21-19-35)27-11-9-26(34)10-12-27/h9-12,24,28-29H,2,6-8,13-23H2,1,3-5H3/t24-,28-,29+,32+,33-/m0/s1.
What are the key properties of methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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,8aR)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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 556.76 g/mol, XLogP of 6.25, 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)-5-[(3S)-5-[2-[4-(4-fluorophenyl)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 70688372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).