(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide

C29H42N4O2 — CID 170565485

IUPAC(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide
SMILESC/C(=C\C(=O)NCc1cn(-c2ccccc2)nn1)CC[C@@H]1C(C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C
InChIInChI=1S/C29H42N4O2/c1-20(17-27(35)30-18-22-19-33(32-31-22)23-9-7-6-8-10-23)11-13-24-21(2)12-14-25-28(3,4)26(34)15-16-29(24,25)5/h6-10,17,19,21,24-26,34H,11-16,18H2,1-5H3,(H,30,35)/b20-17+/t21?,24-,25-,26-,29+/m1/s1
InChIKeyOTKPVEZIDSDIMG-AJVHWSQPSA-N
MW478.68 g/mol
LogP5.46
Rot. Bonds7

About (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide

(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide (PubChem CID 170565485) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide
PubChem CID170565485
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC Name(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide
SMILESC/C(=C\C(=O)NCc1cn(-c2ccccc2)nn1)CC[C@@H]1C(C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C
InChIInChI=1S/C29H42N4O2/c1-20(17-27(35)30-18-22-19-33(32-31-22)23-9-7-6-8-10-23)11-13-24-21(2)12-14-25-28(3,4)26(34)15-16-29(24,25)5/h6-10,17,19,21,24-26,34H,11-16,18H2,1-5H3,(H,30,35)/b20-17+/t21?,24-,25-,26-,29+/m1/s1
InChIKeyOTKPVEZIDSDIMG-AJVHWSQPSA-N
XLogP5.46
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide?
The IUPAC name of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide (CID 170565485) is (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide.
What is the SMILES notation for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide?
The canonical SMILES for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide is C/C(=C\C(=O)NCc1cn(-c2ccccc2)nn1)CC[C@@H]1C(C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C.
What is the InChIKey of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide?
The InChIKey is OTKPVEZIDSDIMG-AJVHWSQPSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-20(17-27(35)30-18-22-19-33(32-31-22)23-9-7-6-8-10-23)11-13-24-21(2)12-14-25-28(3,4)26(34)15-16-29(24,25)5/h6-10,17,19,21,24-26,34H,11-16,18H2,1-5H3,(H,30,35)/b20-17+/t21?,24-,25-,26-,29+/m1/s1.
What are the key properties of (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide?
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide has a molecular weight of 478.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide is sourced from PubChem (CID 170565485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).