(3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide

C25H31ClN6O2 — CID 170635382

About (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide

(3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide (PubChem CID 170635382) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide.

Molecular Properties

• Compound Name: (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide
• PubChem CID: 170635382
• Molecular Formula: C25H31ClN6O2
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.22
• IUPAC Name: (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide
• SMILES: CCC1/C=C(Cl)/N=C\C(C)=C(C(=O)Nc2cc(NC(=O)CN3CC4CCC3C4)cnc2C)\C=N/1
• InChI: InChI=1S/C25H31ClN6O2/c1-4-18-9-23(26)29-10-15(2)21(12-28-18)25(34)31-22-8-19(11-27-16(22)3)30-24(33)14-32-13-17-5-6-20(32)7-17/h8-12,17-18,20H,4-7,13-14H2,1-3H3,(H,30,33)(H,31,34)/b21-15-,23-9+,28-12-,29-10-
• InChIKey: IAPRPVFOENTQGK-XFXQBKRKSA-N
• XLogP: 4.08
• TPSA: 99.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide?

The IUPAC name of (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide (CID 170635382) is (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide.

What is the SMILES notation for (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide?

The canonical SMILES for (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide is CCC1/C=C(Cl)/N=C\C(C)=C(C(=O)Nc2cc(NC(=O)CN3CC4CCC3C4)cnc2C)\C=N/1.

What is the InChIKey of (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide?

The InChIKey is IAPRPVFOENTQGK-XFXQBKRKSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-4-18-9-23(26)29-10-15(2)21(12-28-18)25(34)31-22-8-19(11-27-16(22)3)30-24(33)14-32-13-17-5-6-20(32)7-17/h8-12,17-18,20H,4-7,13-14H2,1-3H3,(H,30,33)(H,31,34)/b21-15-,23-9+,28-12-,29-10-.

What are the key properties of (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide?

(3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide has a molecular weight of 483.02 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide is sourced from PubChem (CID 170635382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).