(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide

C27H39NO3 — CID 154635125

IUPAC(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide
SMILESC=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C27H39NO3/c1-18(16-25(30)28-20-8-7-9-21(17-20)31-6)10-12-22-19(2)11-13-23-26(3,4)24(29)14-15-27(22,23)5/h7-9,16-17,22-24,29H,2,10-15H2,1,3-6H3,(H,28,30)/b18-16+/t22-,23-,24-,27+/m1/s1
InChIKeyHJWHIRXRKFXBGI-CHMSLGFGSA-N
MW425.61 g/mol
LogP6.13
Rot. Bonds6

About (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide

(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide (PubChem CID 154635125) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide
PubChem CID154635125
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide
SMILESC=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C27H39NO3/c1-18(16-25(30)28-20-8-7-9-21(17-20)31-6)10-12-22-19(2)11-13-23-26(3,4)24(29)14-15-27(22,23)5/h7-9,16-17,22-24,29H,2,10-15H2,1,3-6H3,(H,28,30)/b18-16+/t22-,23-,24-,27+/m1/s1
InChIKeyHJWHIRXRKFXBGI-CHMSLGFGSA-N
XLogP6.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide with MolForge

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Related Compounds

2-(5-formyloxy-3-methylpent-3-enyl)-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
CID 72817771
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
[(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
CID 162816682
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 90676578
(E)-N-(3-methoxyphenyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 24760774
1-(1-cyano-4-methylcyclohexyl)-3-(3-methoxyphenyl)urea
CID 61310955
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
N-cyclopentyl-N'-(3-methoxyphenyl)oxamide
CID 7541556
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 8555404
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298
N-(3-methoxyphenyl)-3-phenoxyprop-2-enamide
CID 69127158

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide?
The IUPAC name of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide (CID 154635125) is (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide.
What is the SMILES notation for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide?
The canonical SMILES for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide is C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1cccc(OC)c1.
What is the InChIKey of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide?
The InChIKey is HJWHIRXRKFXBGI-CHMSLGFGSA-N. The full InChI is InChI=1S/C27H39NO3/c1-18(16-25(30)28-20-8-7-9-21(17-20)31-6)10-12-22-19(2)11-13-23-26(3,4)24(29)14-15-27(22,23)5/h7-9,16-17,22-24,29H,2,10-15H2,1,3-6H3,(H,28,30)/b18-16+/t22-,23-,24-,27+/m1/s1.
What are the key properties of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide?
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide has a molecular weight of 425.61 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide is sourced from PubChem (CID 154635125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).