4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C30H36N6O2 — CID 155710005

IUPAC4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESC[C@@H](c1cc2c(c(C3CC3)n1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCCCC1
InChIInChI=1S/C30H36N6O2/c1-20(35-11-4-3-5-12-35)26-14-24-25(28(32-26)21-9-10-21)16-36(29(24)37)23-8-6-7-22(13-23)30(17-38-18-30)15-27-33-31-19-34(27)2/h6-8,13-14,19-21H,3-5,9-12,15-18H2,1-2H3/t20-/m0/s1
InChIKeyOWAXMXBIJVUJLG-FQEVSTJZSA-N
MW512.66 g/mol
LogP4.31
Rot. Bonds7

About 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155710005) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155710005
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESC[C@@H](c1cc2c(c(C3CC3)n1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCCCC1
InChIInChI=1S/C30H36N6O2/c1-20(35-11-4-3-5-12-35)26-14-24-25(28(32-26)21-9-10-21)16-36(29(24)37)23-8-6-7-22(13-23)30(17-38-18-30)15-27-33-31-19-34(27)2/h6-8,13-14,19-21H,3-5,9-12,15-18H2,1-2H3/t20-/m0/s1
InChIKeyOWAXMXBIJVUJLG-FQEVSTJZSA-N
XLogP4.31
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155710005) is 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one is C[C@@H](c1cc2c(c(C3CC3)n1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCCCC1.
What is the InChIKey of 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is OWAXMXBIJVUJLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-20(35-11-4-3-5-12-35)26-14-24-25(28(32-26)21-9-10-21)16-36(29(24)37)23-8-6-7-22(13-23)30(17-38-18-30)15-27-33-31-19-34(27)2/h6-8,13-14,19-21H,3-5,9-12,15-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 512.66 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1S)-1-piperidin-1-ylethyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155710005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).