2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one

C31H30N6O3 — CID 176869547

About 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one

2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one (PubChem CID 176869547) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one
• PubChem CID: 176869547
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one
• SMILES: [C-]#[N+]c1ccc(-c2cc(C3CC3)nc(N3Cc4ccc(CO[C@@H](C)COC)cc4C3=O)c2)c(-c2nncn2C)c1
• InChI: InChI=1S/C31H30N6O3/c1-19(16-39-4)40-17-20-5-6-22-15-37(31(38)26(22)11-20)29-13-23(12-28(34-29)21-7-8-21)25-10-9-24(32-2)14-27(25)30-35-33-18-36(30)3/h5-6,9-14,18-19,21H,7-8,15-17H2,1,3-4H3/t19-/m0/s1
• InChIKey: KBGSKZAMVBCPHP-IBGZPJMESA-N
• XLogP: 5.68
• TPSA: 86.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one?

The IUPAC name of 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one (CID 176869547) is 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one is [C-]#[N+]c1ccc(-c2cc(C3CC3)nc(N3Cc4ccc(CO[C@@H](C)COC)cc4C3=O)c2)c(-c2nncn2C)c1.

What is the InChIKey of 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one?

The InChIKey is KBGSKZAMVBCPHP-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30N6O3/c1-19(16-39-4)40-17-20-5-6-22-15-37(31(38)26(22)11-20)29-13-23(12-28(34-29)21-7-8-21)25-10-9-24(32-2)14-27(25)30-35-33-18-36(30)3/h5-6,9-14,18-19,21H,7-8,15-17H2,1,3-4H3/t19-/m0/s1.

What are the key properties of 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one?

2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one has a molecular weight of 534.62 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methoxypropan-2-yl]oxymethyl]-3H-isoindol-1-one is sourced from PubChem (CID 176869547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).