2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide

C29H29N3O — CID 91341916

IUPAC2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
SMILESCCC1=CC=C(c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2C)C=C(C)C1
InChIInChI=1S/C29H29N3O/c1-4-22-8-10-24(16-20(2)15-22)26-12-9-23(17-21(26)3)18-29(33)32-28-13-11-25(19-31-28)27-7-5-6-14-30-27/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,31,32,33)
InChIKeyTZOMCZLICITONU-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.70
Rot. Bonds6

About 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide

2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide (PubChem CID 91341916) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
PubChem CID91341916
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
SMILESCCC1=CC=C(c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2C)C=C(C)C1
InChIInChI=1S/C29H29N3O/c1-4-22-8-10-24(16-20(2)15-22)26-12-9-23(17-21(26)3)18-29(33)32-28-13-11-25(19-31-28)27-7-5-6-14-30-27/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,31,32,33)
InChIKeyTZOMCZLICITONU-UHFFFAOYSA-N
XLogP6.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?
The IUPAC name of 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide (CID 91341916) is 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide is CCC1=CC=C(c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cc2C)C=C(C)C1.
What is the InChIKey of 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?
The InChIKey is TZOMCZLICITONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c1-4-22-8-10-24(16-20(2)15-22)26-12-9-23(17-21(26)3)18-29(33)32-28-13-11-25(19-31-28)27-7-5-6-14-30-27/h5-14,16-17,19H,4,15,18H2,1-3H3,(H,31,32,33).
What are the key properties of 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide?
2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-6-methylcyclohepta-1,3,6-trien-1-yl)-3-methylphenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 91341916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).