N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C29H34N6O — CID 145083449

About N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 145083449) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 145083449
• Molecular Formula: C29H34N6O
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.28
• IUPAC Name: N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C/C=C(\CC(C)(C)C)c1ccnc(NC(=O)N2c3nc(-c4ccnc(C)c4)ccc3N3CCC2C3)c1
• InChI: InChI=1S/C29H34N6O/c1-6-20(17-29(3,4)5)21-9-13-31-26(16-21)33-28(36)35-23-11-14-34(18-23)25-8-7-24(32-27(25)35)22-10-12-30-19(2)15-22/h6-10,12-13,15-16,23H,11,14,17-18H2,1-5H3,(H,31,33,36)/b20-6+
• InChIKey: JIQFBNIRXGAJBV-CGOBSMCZSA-N
• XLogP: 6.32
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 145083449) is N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C/C=C(\CC(C)(C)C)c1ccnc(NC(=O)N2c3nc(-c4ccnc(C)c4)ccc3N3CCC2C3)c1.

What is the InChIKey of N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is JIQFBNIRXGAJBV-CGOBSMCZSA-N. The full InChI is InChI=1S/C29H34N6O/c1-6-20(17-29(3,4)5)21-9-13-31-26(16-21)33-28(36)35-23-11-14-34(18-23)25-8-7-24(32-27(25)35)22-10-12-30-19(2)15-22/h6-10,12-13,15-16,23H,11,14,17-18H2,1-5H3,(H,31,33,36)/b20-6+.

What are the key properties of N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 145083449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).