3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane

C34H43N7 — CID 171496227

About 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane

3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane (PubChem CID 171496227) has the molecular formula C34H43N7 and a molecular weight of 549.77 g/mol. Its IUPAC name is 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane.

Molecular Properties

• Compound Name: 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane
• PubChem CID: 171496227
• Molecular Formula: C34H43N7
• Molecular Weight: 549.77 g/mol
• Exact Mass: 549.36
• IUPAC Name: 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane
• SMILES: C/C=C(\C=C/CC)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CC5CNCC5C4)cc3)c2n1.CCC
• InChI: InChI=1S/C31H35N7.C3H8/c1-3-5-7-22(4-2)27-13-14-28-31(35-27)38(30(36-28)26-8-6-15-34-29(26)32)25-11-9-21(10-12-25)18-37-19-23-16-33-17-24(23)20-37;1-3-2/h4-15,23-24,33H,3,16-20H2,1-2H3,(H2,32,34);3H2,1-2H3/b7-5-,22-4+
• InChIKey: VRZKNCWQRWOITG-QGBMPKCVSA-N
• XLogP: 6.50
• TPSA: 84.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.77
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane?

The IUPAC name of 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane (CID 171496227) is 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane.

What is the SMILES notation for 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane?

The canonical SMILES for 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane is C/C=C(\C=C/CC)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CC5CNCC5C4)cc3)c2n1.CCC.

What is the InChIKey of 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane?

The InChIKey is VRZKNCWQRWOITG-QGBMPKCVSA-N. The full InChI is InChI=1S/C31H35N7.C3H8/c1-3-5-7-22(4-2)27-13-14-28-31(35-27)38(30(36-28)26-8-6-15-34-29(26)32)25-11-9-21(10-12-25)18-37-19-23-16-33-17-24(23)20-37;1-3-2/h4-15,23-24,33H,3,16-20H2,1-2H3,(H2,32,34);3H2,1-2H3/b7-5-,22-4+;.

What are the key properties of 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane?

3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane has a molecular weight of 549.77 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)phenyl]-5-[(2E,4Z)-hepta-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;propane is sourced from PubChem (CID 171496227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).