[(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

C33H50N2O3 — CID 70696652

IUPAC[(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccc(C)cc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C33H50N2O3/c1-24-8-12-28(13-9-24)34-19-21-35(22-20-34)31(37)33(6)18-7-17-32(5)29(26(3)11-15-30(32)33)14-10-25(2)16-23-38-27(4)36/h8-9,12-13,25,29-30H,3,7,10-11,14-23H2,1-2,4-6H3/t25-,29-,30+,32+,33-/m0/s1
InChIKeyAATRUZOJFVVDKD-KXMHAKEVSA-N
MW522.77 g/mol
LogP6.79
Rot. Bonds8

About [(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

[(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 (PubChem CID 70696652) has the molecular formula C33H50N2O3 and a molecular weight of 522.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70696652
Molecular FormulaC33H50N2O3
Molecular Weight522.77 g/mol
Exact Mass522.38
IUPAC Name[(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccc(C)cc3)CC2)[C@H]1CC[C@H](C)CCOC(C)=O
InChIInChI=1S/C33H50N2O3/c1-24-8-12-28(13-9-24)34-19-21-35(22-20-34)31(37)33(6)18-7-17-32(5)29(26(3)11-15-30(32)33)14-10-25(2)16-23-38-27(4)36/h8-9,12-13,25,29-30H,3,7,10-11,14-23H2,1-2,4-6H3/t25-,29-,30+,32+,33-/m0/s1
InChIKeyAATRUZOJFVVDKD-KXMHAKEVSA-N
XLogP6.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)N2CCN(c3ccc(C)cc3)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-(4-methylphenyl)piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate?
The InChIKey is AATRUZOJFVVDKD-KXMHAKEVSA-N. The full InChI is InChI=1S/C33H50N2O3/c1-24-8-12-28(13-9-24)34-19-21-35(22-20-34)31(37)33(6)18-7-17-32(5)29(26(3)11-15-30(32)33)14-10-25(2)16-23-38-27(4)36/h8-9,12-13,25,29-30H,3,7,10-11,14-23H2,1-2,4-6H3/t25-,29-,30+,32+,33-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 522.77 g/mol, XLogP of 6.79, 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-(4-methylphenyl)piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate is sourced from PubChem (CID 70696652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).