4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide

C27H28N6O4 — CID 86301835

About 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide

4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide (PubChem CID 86301835) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide
• PubChem CID: 86301835
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide
• SMILES: C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OC
• InChI: InChI=1S/C27H28N6O4/c1-3-23(34)31-20-11-17(5-6-21(20)37-2)25(35)33-22-12-16(7-10-29-22)19-13-18-24(32-19)27(15-30-26(18)36)8-4-9-28-14-27/h3,5-7,10-13,28,32H,1,4,8-9,14-15H2,2H3,(H,30,36)(H,31,34)(H,29,33,35)
• InChIKey: NOBYFPSEIZGVLF-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 137.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide?

The IUPAC name of 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide (CID 86301835) is 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide.

What is the SMILES notation for 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide?

The canonical SMILES for 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1OC.

What is the InChIKey of 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide?

The InChIKey is NOBYFPSEIZGVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-3-23(34)31-20-11-17(5-6-21(20)37-2)25(35)33-22-12-16(7-10-29-22)19-13-18-24(32-19)27(15-30-26(18)36)8-4-9-28-14-27/h3,5-7,10-13,28,32H,1,4,8-9,14-15H2,2H3,(H,30,36)(H,31,34)(H,29,33,35).

What are the key properties of 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide?

4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 500.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 86301835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).