tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate

C30H38ClN5O3 — CID 174302179

About tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 174302179) has the molecular formula C30H38ClN5O3 and a molecular weight of 552.12 g/mol. Its IUPAC name is tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 174302179
• Molecular Formula: C30H38ClN5O3
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.27
• IUPAC Name: tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CC5CCN(C(=O)OC(C)(C)C)CC5)C4=O)c3)c(Cl)c12
• InChI: InChI=1S/C30H38ClN5O3/c1-5-21-17-32-27-25(21)26(31)24(18-33-27)22-8-6-9-23(16-22)36-13-7-12-35(28(36)37)19-20-10-14-34(15-11-20)29(38)39-30(2,3)4/h6,8-9,16-18,20H,5,7,10-15,19H2,1-4H3,(H,32,33)
• InChIKey: VFBOCCFBODKPRD-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate (CID 174302179) is tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate is CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CC5CCN(C(=O)OC(C)(C)C)CC5)C4=O)c3)c(Cl)c12.

What is the InChIKey of tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is VFBOCCFBODKPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3/c1-5-21-17-32-27-25(21)26(31)24(18-33-27)22-8-6-9-23(16-22)36-13-7-12-35(28(36)37)19-20-10-14-34(15-11-20)29(38)39-30(2,3)4/h6,8-9,16-18,20H,5,7,10-15,19H2,1-4H3,(H,32,33).

What are the key properties of tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 552.12 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174302179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).