3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane

C36H47N7 — CID 171103320

About 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane

3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane (PubChem CID 171103320) has the molecular formula C36H47N7 and a molecular weight of 577.82 g/mol. Its IUPAC name is 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane.

Molecular Properties

• Compound Name: 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
• PubChem CID: 171103320
• Molecular Formula: C36H47N7
• Molecular Weight: 577.82 g/mol
• Exact Mass: 577.39
• IUPAC Name: 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane
• SMILES: C/C=C\C(=C/CC)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC5(CCNCC5)CC4)cc3)c2n1.CC
• InChI: InChI=1S/C34H41N7.C2H6/c1-3-6-26(7-4-2)29-13-14-30-33(38-29)41(32(39-30)28-8-5-19-37-31(28)35)27-11-9-25(10-12-27)24-40-22-17-34(18-23-40)15-20-36-21-16-34;1-2/h3,5-14,19,36H,4,15-18,20-24H2,1-2H3,(H2,35,37);1-2H3/b6-3-,26-7+
• InChIKey: IVBNFQVMBOQQJP-QBZCDPLKSA-N
• XLogP: 7.43
• TPSA: 84.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.82
LogP ≤ 5	7.43
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-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The IUPAC name of 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane (CID 171103320) is 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane.

What is the SMILES notation for 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The canonical SMILES for 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane is C/C=C\C(=C/CC)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC5(CCNCC5)CC4)cc3)c2n1.CC.

What is the InChIKey of 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

The InChIKey is IVBNFQVMBOQQJP-QBZCDPLKSA-N. The full InChI is InChI=1S/C34H41N7.C2H6/c1-3-6-26(7-4-2)29-13-14-30-33(38-29)41(32(39-30)28-8-5-19-37-31(28)35)27-11-9-25(10-12-27)24-40-22-17-34(18-23-40)15-20-36-21-16-34;1-2/h3,5-14,19,36H,4,15-18,20-24H2,1-2H3,(H2,35,37);1-2H3/b6-3-,26-7+;.

What are the key properties of 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane?

3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane has a molecular weight of 577.82 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)phenyl]-5-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;ethane is sourced from PubChem (CID 171103320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).