4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C30H36N6O2 — CID 170736829

About 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170736829) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 170736829
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(c6nncn6C)CC(O)C5)c4)c(=O)c3[nH]2)C1
• InChI: InChI=1S/C30H36N6O2/c1-19-5-4-10-35(15-19)16-22-12-25-26(20-8-9-20)17-36(28(38)27(25)32-22)23-7-3-6-21(11-23)30(13-24(37)14-30)29-33-31-18-34(29)2/h3,6-7,11-12,17-20,24,32,37H,4-5,8-10,13-16H2,1-2H3/t19-,24?,30?/m0/s1
• InChIKey: QCVHBUCSNYPPNH-UBMVSIQKSA-N
• XLogP: 4.00
• TPSA: 91.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170736829) is 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(c6nncn6C)CC(O)C5)c4)c(=O)c3[nH]2)C1.

What is the InChIKey of 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is QCVHBUCSNYPPNH-UBMVSIQKSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-19-5-4-10-35(15-19)16-22-12-25-26(20-8-9-20)17-36(28(38)27(25)32-22)23-7-3-6-21(11-23)30(13-24(37)14-30)29-33-31-18-34(29)2/h3,6-7,11-12,17-20,24,32,37H,4-5,8-10,13-16H2,1-2H3/t19-,24?,30?/m0/s1.

What are the key properties of 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 512.66 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-[3-[3-hydroxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170736829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).