Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate

C₂₂H₂₄ClN₇O₃ — CID 156786724

About Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate

Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate (PubChem CID 156786724) has the molecular formula C₂₂H₂₄ClN₇O₃ and a molecular weight of 469.93 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate
• PubChem CID: 156786724
• Molecular Formula: C₂₂H₂₄ClN₇O₃
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.16
• IUPAC Name: tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate
• SMILES: CCCn1cnnc1-c1cccc(N2Cc3c(cc(Cl)nc3NC(=O)OC(C)(C)C)C2=O)n1
• InChI: InChI=1S/C22H24ClN7O3/c1-5-9-29-12-24-28-19(29)15-7-6-8-17(25-15)30-11-14-13(20(30)31)10-16(23)26-18(14)27-21(32)33-22(2,3)4/h6-8,10,12H,5,9,11H2,1-4H3,(H,26,27,32)
• InChIKey: ASYVRNDTRDFWJO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate?

The IUPAC name of Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate (CID 156786724) is tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate?

The canonical SMILES for Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate is CCCn1cnnc1-c1cccc(N2Cc3c(cc(Cl)nc3NC(=O)OC(C)(C)C)C2=O)n1.

What is the InChIKey of Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate?

The InChIKey is ASYVRNDTRDFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O3/c1-5-9-29-12-24-28-19(29)15-7-6-8-17(25-15)30-11-14-13(20(30)31)10-16(23)26-18(14)27-21(32)33-22(2,3)4/h6-8,10,12H,5,9,11H2,1-4H3,(H,26,27,32).

What are the key properties of Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate?

Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate has a molecular weight of 469.93 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamate is sourced from PubChem (CID 156786724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156786724 — identifiers, structure, computed properties (public domain)

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