[6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

C25H28N6O — CID 140830350

About [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol

[6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (PubChem CID 140830350) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.

Molecular Properties

• Compound Name: [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
• PubChem CID: 140830350
• Molecular Formula: C25H28N6O
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.23
• IUPAC Name: [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
• SMILES: [C-]#[N+]CN1CCC(c2ccc3[nH]c(-c4cc(CO)c5ncnn5c4)c(C(C)C)c3c2)CC1
• InChI: InChI=1S/C25H28N6O/c1-16(2)23-21-11-18(17-6-8-30(9-7-17)15-26-3)4-5-22(21)29-24(23)19-10-20(13-32)25-27-14-28-31(25)12-19/h4-5,10-12,14,16-17,29,32H,6-9,13,15H2,1-2H3
• InChIKey: CDZRJPQXXSUFSA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 73.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?

The IUPAC name of [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol (CID 140830350) is [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol.

What is the SMILES notation for [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?

The canonical SMILES for [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is [C-]#[N+]CN1CCC(c2ccc3[nH]c(-c4cc(CO)c5ncnn5c4)c(C(C)C)c3c2)CC1.

What is the InChIKey of [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?

The InChIKey is CDZRJPQXXSUFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-16(2)23-21-11-18(17-6-8-30(9-7-17)15-26-3)4-5-22(21)29-24(23)19-10-20(13-32)25-27-14-28-31(25)12-19/h4-5,10-12,14,16-17,29,32H,6-9,13,15H2,1-2H3.

What are the key properties of [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol?

[6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol has a molecular weight of 428.54 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[1-(isocyanomethyl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol is sourced from PubChem (CID 140830350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).