2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one

C33H43N7O2 — CID 170038395

About 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one

2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one (PubChem CID 170038395) has the molecular formula C33H43N7O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one
• PubChem CID: 170038395
• Molecular Formula: C33H43N7O2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.35
• IUPAC Name: 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one
• SMILES: COC1CC(c2cc(NC3CCCC3)nc(N3Cc4c(C)cc(CNC5(C)CCC5)cc4C3=O)c2)(c2nncn2C)C1
• InChI: InChI=1S/C33H43N7O2/c1-21-12-22(18-34-32(2)10-7-11-32)13-26-27(21)19-40(30(26)41)29-15-23(14-28(37-29)36-24-8-5-6-9-24)33(16-25(17-33)42-4)31-38-35-20-39(31)3/h12-15,20,24-25,34H,5-11,16-19H2,1-4H3,(H,36,37)
• InChIKey: DTKSIPDKEHJELO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one?

The IUPAC name of 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one (CID 170038395) is 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one is COC1CC(c2cc(NC3CCCC3)nc(N3Cc4c(C)cc(CNC5(C)CCC5)cc4C3=O)c2)(c2nncn2C)C1.

What is the InChIKey of 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one?

The InChIKey is DTKSIPDKEHJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O2/c1-21-12-22(18-34-32(2)10-7-11-32)13-26-27(21)19-40(30(26)41)29-15-23(14-28(37-29)36-24-8-5-6-9-24)33(16-25(17-33)42-4)31-38-35-20-39(31)3/h12-15,20,24-25,34H,5-11,16-19H2,1-4H3,(H,36,37).

What are the key properties of 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one?

2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one has a molecular weight of 569.75 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclopentylamino)-4-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-4-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 170038395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).