4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C30H34N6O2 — CID 170736950

About 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170736950) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 170736950
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: CC1CC(c2cccc(-n3cc(C4CC4)c4cc(CN5C6COCC5C6)[nH]c4c3=O)c2)(c2nncn2C)C1
• InChI: InChI=1S/C30H34N6O2/c1-18-11-30(12-18,29-33-31-17-34(29)2)20-4-3-5-22(8-20)36-14-26(19-6-7-19)25-9-21(32-27(25)28(36)37)13-35-23-10-24(35)16-38-15-23/h3-5,8-9,14,17-19,23-24,32H,6-7,10-13,15-16H2,1-2H3
• InChIKey: ZTIXOHBAOSMUNI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170736950) is 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is CC1CC(c2cccc(-n3cc(C4CC4)c4cc(CN5C6COCC5C6)[nH]c4c3=O)c2)(c2nncn2C)C1.

What is the InChIKey of 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is ZTIXOHBAOSMUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-18-11-30(12-18,29-33-31-17-34(29)2)20-4-3-5-22(8-20)36-14-26(19-6-7-19)25-9-21(32-27(25)28(36)37)13-35-23-10-24(35)16-38-15-23/h3-5,8-9,14,17-19,23-24,32H,6-7,10-13,15-16H2,1-2H3.

What are the key properties of 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 510.64 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170736950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).