6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

C30H38N6O4 — CID 67138174

About 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (PubChem CID 67138174) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
• PubChem CID: 67138174
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
• SMILES: [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C#N)CC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H38N6O4/c1-7-40-24-14-20-16-36(28(32)25(20)34-26(24)29(38)33-5)17-23(37)19-12-21(30(2,3)4)27(39-6)22(13-19)35-10-8-18(15-31)9-11-35/h12-14,18,32H,7-11,16-17H2,1-6H3,(H,33,38)/b32-28-
• InChIKey: DMTGCSPGRZOXDK-BLCKFSMSSA-N
• XLogP: 3.91
• TPSA: 131.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The IUPAC name of 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (CID 67138174) is 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The canonical SMILES for 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C#N)CC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The InChIKey is DMTGCSPGRZOXDK-BLCKFSMSSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-7-40-24-14-20-16-36(28(32)25(20)34-26(24)29(38)33-5)17-23(37)19-12-21(30(2,3)4)27(39-6)22(13-19)35-10-8-18(15-31)9-11-35/h12-14,18,32H,7-11,16-17H2,1-6H3,(H,33,38)/b32-28-.

What are the key properties of 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 67138174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).