[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate

C33H50N2O4 — CID 70684111

IUPAC[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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(c3cccc(OC)c3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C33H50N2O4/c1-24(15-22-39-26(3)36)11-13-29-25(2)12-14-30-32(29,4)16-8-17-33(30,5)31(37)35-20-18-34(19-21-35)27-9-7-10-28(23-27)38-6/h7,9-10,23-24,29-30H,2,8,11-22H2,1,3-6H3/t24-,29-,30+,32+,33-/m0/s1
InChIKeyZBJWGQXTQOZAGL-UZXVLJJWSA-N
MW538.77 g/mol
LogP6.49
Rot. Bonds9

About [(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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-(3-methoxyphenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate (PubChem CID 70684111) has the molecular formula C33H50N2O4 and a molecular weight of 538.77 g/mol. Its IUPAC name is [(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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-(3-methoxyphenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
PubChem CID70684111
Molecular FormulaC33H50N2O4
Molecular Weight538.77 g/mol
Exact Mass538.38
IUPAC Name[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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(c3cccc(OC)c3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C33H50N2O4/c1-24(15-22-39-26(3)36)11-13-29-25(2)12-14-30-32(29,4)16-8-17-33(30,5)31(37)35-20-18-34(19-21-35)27-9-7-10-28(23-27)38-6/h7,9-10,23-24,29-30H,2,8,11-22H2,1,3-6H3/t24-,29-,30+,32+,33-/m0/s1
InChIKeyZBJWGQXTQOZAGL-UZXVLJJWSA-N
XLogP6.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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-(3-methoxyphenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate (CID 70684111) is [(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)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(c3cccc(OC)c3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O.
What is the InChIKey of [(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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 ZBJWGQXTQOZAGL-UZXVLJJWSA-N. The full InChI is InChI=1S/C33H50N2O4/c1-24(15-22-39-26(3)36)11-13-29-25(2)12-14-30-32(29,4)16-8-17-33(30,5)31(37)35-20-18-34(19-21-35)27-9-7-10-28(23-27)38-6/h7,9-10,23-24,29-30H,2,8,11-22H2,1,3-6H3/t24-,29-,30+,32+,33-/m0/s1.
What are the key properties of [(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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-(3-methoxyphenyl)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 538.77 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(3-methoxyphenyl)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 70684111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).