[(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

C32H47ClN2O3 — CID 70688371

IUPAC[(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C32H47ClN2O3/c1-23(15-22-38-25(3)36)7-13-28-24(2)8-14-29-31(28,4)16-6-17-32(29,5)30(37)35-20-18-34(19-21-35)27-11-9-26(33)10-12-27/h9-12,23,28-29H,2,6-8,13-22H2,1,3-5H3/t23-,28-,29+,31+,32-/m0/s1
InChIKeyAXZIQVKDCOUQBX-AZTMRPNNSA-N
MW543.19 g/mol
LogP7.14
Rot. Bonds8

About [(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

[(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 (PubChem CID 70688371) has the molecular formula C32H47ClN2O3 and a molecular weight of 543.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70688371
Molecular FormulaC32H47ClN2O3
Molecular Weight543.19 g/mol
Exact Mass542.33
IUPAC Name[(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C32H47ClN2O3/c1-23(15-22-38-25(3)36)7-13-28-24(2)8-14-29-31(28,4)16-6-17-32(29,5)30(37)35-20-18-34(19-21-35)27-11-9-26(33)10-12-27/h9-12,23,28-29H,2,6-8,13-22H2,1,3-5H3/t23-,28-,29+,31+,32-/m0/s1
InChIKeyAXZIQVKDCOUQBX-AZTMRPNNSA-N
XLogP7.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.19
LogP ≤ 57.14
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-[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 with MolForge

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Related Compounds

US9802924, Entry 28
CID 86273862
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265265
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265576
3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45265592
[(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
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
[(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
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
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 118735010
[(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-(4-chlorophenyl)piperazine-1-carboxylate
CID 171345104
(4-(3-chlorophenyl)piperazin-1-yl)(4-phenyltetrahydro-2H-pyran-4-yl)methanone
CID 27456079

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O.
What is the InChIKey of [(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?
The InChIKey is AXZIQVKDCOUQBX-AZTMRPNNSA-N. The full InChI is InChI=1S/C32H47ClN2O3/c1-23(15-22-38-25(3)36)7-13-28-24(2)8-14-29-31(28,4)16-6-17-32(29,5)30(37)35-20-18-34(19-21-35)27-11-9-26(33)10-12-27/h9-12,23,28-29H,2,6-8,13-22H2,1,3-5H3/t23-,28-,29+,31+,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 543.19 g/mol, XLogP of 7.14, 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-[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 is sourced from PubChem (CID 70688371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).