N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide

C29H40N4O4 — CID 87843959

About N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide

N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide (PubChem CID 87843959) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide
• PubChem CID: 87843959
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide
• SMILES: [H]/N=C1/c2nc(CCC)c(OCC)c(C)c2CN1CC(=O)c1cc(CN(C)C(C)=O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H40N4O4/c1-9-11-23-27(37-10-2)17(3)21-15-33(28(30)25(21)31-23)16-24(35)19-12-20(14-32(8)18(4)34)26(36)22(13-19)29(5,6)7/h12-13,30,36H,9-11,14-16H2,1-8H3/b30-28-
• InChIKey: NHNLADJZHIWDOT-HYOGKJQXSA-N
• XLogP: 4.75
• TPSA: 106.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide?

The IUPAC name of N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide (CID 87843959) is N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide.

What is the SMILES notation for N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide?

The canonical SMILES for N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide is [H]/N=C1/c2nc(CCC)c(OCC)c(C)c2CN1CC(=O)c1cc(CN(C)C(C)=O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide?

The InChIKey is NHNLADJZHIWDOT-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-9-11-23-27(37-10-2)17(3)21-15-33(28(30)25(21)31-23)16-24(35)19-12-20(14-32(8)18(4)34)26(36)22(13-19)29(5,6)7/h12-13,30,36H,9-11,14-16H2,1-8H3/b30-28-.

What are the key properties of N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide?

N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide has a molecular weight of 508.66 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 87843959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).