2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

C27H32N4O5 — CID 67139344

About 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67139344) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
• PubChem CID: 67139344
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)(C)C)c2oc(COC)nc2c1
• InChI: InChI=1S/C27H32N4O5/c1-7-35-22-10-16-12-31(25(28)17(16)11-18(22)26(33)29-5)13-21(32)15-8-19(27(2,3)4)24-20(9-15)30-23(36-24)14-34-6/h8-11,28H,7,12-14H2,1-6H3,(H,29,33)/b28-25-
• InChIKey: VGLFPANVLDBNIQ-FVDSYPCUSA-N
• XLogP: 4.05
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The IUPAC name of 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67139344) is 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

What is the SMILES notation for 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The canonical SMILES for 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(C)(C)C)c2oc(COC)nc2c1.

What is the InChIKey of 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The InChIKey is VGLFPANVLDBNIQ-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-7-35-22-10-16-12-31(25(28)17(16)11-18(22)26(33)29-5)13-21(32)15-8-19(27(2,3)4)24-20(9-15)30-23(36-24)14-34-6/h8-11,28H,7,12-14H2,1-6H3,(H,29,33)/b28-25-.

What are the key properties of 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-tert-butyl-2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67139344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).