(E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide

C28H42N2O2 — CID 175043585

IUPAC(E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
SMILESC=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C28H42N2O2/c1-18(16-26(32)29-21-10-12-22(13-11-21)30(6)7)8-14-23-19(2)9-15-24-27(23)20(3)17-25(31)28(24,4)5/h10-13,16,20,23-25,27,31H,2,8-9,14-15,17H2,1,3-7H3,(H,29,32)/b18-16+
InChIKeyNUAOFQCKOXDLGT-FBMGVBCBSA-N
MW438.66 g/mol
LogP6.04
Rot. Bonds6

About (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide

(E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide (PubChem CID 175043585) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
PubChem CID175043585
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name(E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
SMILESC=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C28H42N2O2/c1-18(16-26(32)29-21-10-12-22(13-11-21)30(6)7)8-14-23-19(2)9-15-24-27(23)20(3)17-25(31)28(24,4)5/h10-13,16,20,23-25,27,31H,2,8-9,14-15,17H2,1,3-7H3,(H,29,32)/b18-16+
InChIKeyNUAOFQCKOXDLGT-FBMGVBCBSA-N
XLogP6.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide?
The IUPAC name of (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide (CID 175043585) is (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide?
The canonical SMILES for (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide is C=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide?
The InChIKey is NUAOFQCKOXDLGT-FBMGVBCBSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-18(16-26(32)29-21-10-12-22(13-11-21)30(6)7)8-14-23-19(2)9-15-24-27(23)20(3)17-25(31)28(24,4)5/h10-13,16,20,23-25,27,31H,2,8-9,14-15,17H2,1,3-7H3,(H,29,32)/b18-16+.
What are the key properties of (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide?
(E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide has a molecular weight of 438.66 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(dimethylamino)phenyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide is sourced from PubChem (CID 175043585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).