(3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one

C31H42N2O — CID 138489317

IUPAC(3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one
SMILESC#Cc1ccc(/C(=C/C(=N\C)C(=O)N2CC(CC)CC(CCC)C2)CC/C=C\C(C)=C/C)cc1
InChIInChI=1S/C31H42N2O/c1-7-13-27-20-26(10-4)22-33(23-27)31(34)30(32-6)21-29(15-12-11-14-24(5)8-2)28-18-16-25(9-3)17-19-28/h3,8,11,14,16-19,21,26-27H,7,10,12-13,15,20,22-23H2,1-2,4-6H3/b14-11-,24-8-,29-21+,32-30+
InChIKeyRWVJHWRVSKXAKC-RDEWRLSUSA-N
MW458.69 g/mol
LogP7.10
Rot. Bonds10

About (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one

(3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one (PubChem CID 138489317) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one.

Molecular Properties

Compound Name(3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one
PubChem CID138489317
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Name(3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one
SMILESC#Cc1ccc(/C(=C/C(=N\C)C(=O)N2CC(CC)CC(CCC)C2)CC/C=C\C(C)=C/C)cc1
InChIInChI=1S/C31H42N2O/c1-7-13-27-20-26(10-4)22-33(23-27)31(34)30(32-6)21-29(15-12-11-14-24(5)8-2)28-18-16-25(9-3)17-19-28/h3,8,11,14,16-19,21,26-27H,7,10,12-13,15,20,22-23H2,1-2,4-6H3/b14-11-,24-8-,29-21+,32-30+
InChIKeyRWVJHWRVSKXAKC-RDEWRLSUSA-N
XLogP7.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one?
The IUPAC name of (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one (CID 138489317) is (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one.
What is the SMILES notation for (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one?
The canonical SMILES for (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one is C#Cc1ccc(/C(=C/C(=N\C)C(=O)N2CC(CC)CC(CCC)C2)CC/C=C\C(C)=C/C)cc1.
What is the InChIKey of (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one?
The InChIKey is RWVJHWRVSKXAKC-RDEWRLSUSA-N. The full InChI is InChI=1S/C31H42N2O/c1-7-13-27-20-26(10-4)22-33(23-27)31(34)30(32-6)21-29(15-12-11-14-24(5)8-2)28-18-16-25(9-3)17-19-28/h3,8,11,14,16-19,21,26-27H,7,10,12-13,15,20,22-23H2,1-2,4-6H3/b14-11-,24-8-,29-21+,32-30+.
What are the key properties of (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one?
(3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one has a molecular weight of 458.69 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7Z,9Z)-1-(3-ethyl-5-propylpiperidin-1-yl)-4-(4-ethynylphenyl)-9-methyl-2-methyliminoundeca-3,7,9-trien-1-one is sourced from PubChem (CID 138489317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).