tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate

C30H40N6O2 — CID 158154931

About tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 158154931) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 158154931
• Molecular Formula: C30H40N6O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.32
• IUPAC Name: tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: Cc1c(-c2c(C(C)C)c3nc(N4C[C@@H](C)CC[C@@H]4C)ccc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C30H40N6O2/c1-17(2)25-26-23(12-13-24(33-26)34-14-18(3)10-11-19(34)4)36(29(37)38-30(7,8)9)27(25)22-15-35-28(31-16-32-35)21(6)20(22)5/h12-13,15-19H,10-11,14H2,1-9H3/t18-,19-/m0/s1
• InChIKey: FVOGHLFKMUHRQI-OALUTQOASA-N
• XLogP: 6.89
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate (CID 158154931) is tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate is Cc1c(-c2c(C(C)C)c3nc(N4C[C@@H](C)CC[C@@H]4C)ccc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C.

What is the InChIKey of tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is FVOGHLFKMUHRQI-OALUTQOASA-N. The full InChI is InChI=1S/C30H40N6O2/c1-17(2)25-26-23(12-13-24(33-26)34-14-18(3)10-11-19(34)4)36(29(37)38-30(7,8)9)27(25)22-15-35-28(31-16-32-35)21(6)20(22)5/h12-13,15-19H,10-11,14H2,1-9H3/t18-,19-/m0/s1.

What are the key properties of tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?

tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 158154931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).