3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H26ClN7O2 — CID 123935856

About 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 123935856) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 123935856
• Molecular Formula: C25H26ClN7O2
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.18
• IUPAC Name: 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)C1C2C=CC(C2)C1Nc1c(Cl)cnc2nc(-c3ccc(C(=O)N4CCNCC4)cc3)[nH]c12
• InChI: InChI=1S/C25H26ClN7O2/c26-17-12-29-24-21(20(17)30-19-16-6-5-15(11-16)18(19)22(27)34)31-23(32-24)13-1-3-14(4-2-13)25(35)33-9-7-28-8-10-33/h1-6,12,15-16,18-19,28H,7-11H2,(H2,27,34)(H2,29,30,31,32)
• InChIKey: MFEMPSSQASDKRN-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 129.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 123935856) is 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1c(Cl)cnc2nc(-c3ccc(C(=O)N4CCNCC4)cc3)[nH]c12.

What is the InChIKey of 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is MFEMPSSQASDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c26-17-12-29-24-21(20(17)30-19-16-6-5-15(11-16)18(19)22(27)34)31-23(32-24)13-1-3-14(4-2-13)25(35)33-9-7-28-8-10-33/h1-6,12,15-16,18-19,28H,7-11H2,(H2,27,34)(H2,29,30,31,32).

What are the key properties of 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-2-[4-(piperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 123935856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).