[(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

C32H48N2O3 — CID 70694611

IUPAC[(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccccc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C32H48N2O3/c1-24(16-23-37-26(3)35)12-14-28-25(2)13-15-29-31(28,4)17-9-18-32(29,5)30(36)34-21-19-33(20-22-34)27-10-7-6-8-11-27/h6-8,10-11,24,28-29H,2,9,12-23H2,1,3-5H3/t24-,28-,29+,31+,32-/m0/s1
InChIKeyXIGAVILEWDNNFH-GLHZZBEDSA-N
MW508.75 g/mol
LogP6.48
Rot. Bonds8

About [(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

[(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 (PubChem CID 70694611) has the molecular formula C32H48N2O3 and a molecular weight of 508.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70694611
Molecular FormulaC32H48N2O3
Molecular Weight508.75 g/mol
Exact Mass508.37
IUPAC Name[(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccccc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C32H48N2O3/c1-24(16-23-37-26(3)35)12-14-28-25(2)13-15-29-31(28,4)17-9-18-32(29,5)30(36)34-21-19-33(20-22-34)27-10-7-6-8-11-27/h6-8,10-11,24,28-29H,2,9,12-23H2,1,3-5H3/t24-,28-,29+,31+,32-/m0/s1
InChIKeyXIGAVILEWDNNFH-GLHZZBEDSA-N
XLogP6.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 56.48
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-phenylpiperazine-1-carbonyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate with MolForge

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Related Compounds

1-(2-Fluorophenyl)-4-(4-phenyloxane-4-carbonyl)piperazine
CID 27456061
[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70681994
[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70688371
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
[(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
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
methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70692563
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]oxypentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70694612
[(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
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-phenylpiperazine-1-carboxylate
CID 171345059
[(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
CID 15954946
3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-(3-methyl-1-adamantyl)acetate
CID 14373546

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(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-phenylpiperazine-1-carbonyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate?
The InChIKey is XIGAVILEWDNNFH-GLHZZBEDSA-N. The full InChI is InChI=1S/C32H48N2O3/c1-24(16-23-37-26(3)35)12-14-28-25(2)13-15-29-31(28,4)17-9-18-32(29,5)30(36)34-21-19-33(20-22-34)27-10-7-6-8-11-27/h6-8,10-11,24,28-29H,2,9,12-23H2,1,3-5H3/t24-,28-,29+,31+,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 508.75 g/mol, XLogP of 6.48, 8 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-phenylpiperazine-1-carbonyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate is sourced from PubChem (CID 70694611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).