(3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C31H37N7 — CID 145254419

About (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145254419) has the molecular formula C31H37N7 and a molecular weight of 507.69 g/mol. Its IUPAC name is (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145254419
• Molecular Formula: C31H37N7
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.31
• IUPAC Name: (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(N5CCCCC5)cncc4[nH]3)c2n1)NC(=C)CCCC
• InChI: InChI=1S/C31H37N7/c1-5-8-12-21(4)33-23(7-3)17-22(6-2)25-13-14-26-30(35-25)31(37-36-26)27-18-24-28(34-27)19-32-20-29(24)38-15-10-9-11-16-38/h6-7,13-14,17-20,33-34H,3-5,8-12,15-16H2,1-2H3,(H,36,37)/b22-6+,23-17+
• InChIKey: LGEJPFMWDACBNC-DIRWNAKKSA-N
• XLogP: 7.26
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145254419) is (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(N5CCCCC5)cncc4[nH]3)c2n1)NC(=C)CCCC.

What is the InChIKey of (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is LGEJPFMWDACBNC-DIRWNAKKSA-N. The full InChI is InChI=1S/C31H37N7/c1-5-8-12-21(4)33-23(7-3)17-22(6-2)25-13-14-26-30(35-25)31(37-36-26)27-18-24-28(34-27)19-32-20-29(24)38-15-10-9-11-16-38/h6-7,13-14,17-20,33-34H,3-5,8-12,15-16H2,1-2H3,(H,36,37)/b22-6+,23-17+.

What are the key properties of (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 507.69 g/mol, XLogP of 7.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145254419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).