1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide

C36H38N8O2 — CID 90761814

About 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide

1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 90761814) has the molecular formula C36H38N8O2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
• PubChem CID: 90761814
• Molecular Formula: C36H38N8O2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.31
• IUPAC Name: 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
• SMILES: CC1=C(c2ccc(N3CCN(C(=O)CN4CCC(C(=O)Nc5ccc6[nH]nc(-c7ccncc7)c6c5)C4)CC3)cc2)N=CC=CC1
• InChI: InChI=1S/C36H38N8O2/c1-25-4-2-3-14-38-34(25)26-5-8-30(9-6-26)43-18-20-44(21-19-43)33(45)24-42-17-13-28(23-42)36(46)39-29-7-10-32-31(22-29)35(41-40-32)27-11-15-37-16-12-27/h2-3,5-12,14-16,22,28H,4,13,17-21,23-24H2,1H3,(H,39,46)(H,40,41)
• InChIKey: BQBJCQQFMPGRJA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 109.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?

The IUPAC name of 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide (CID 90761814) is 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide is CC1=C(c2ccc(N3CCN(C(=O)CN4CCC(C(=O)Nc5ccc6[nH]nc(-c7ccncc7)c6c5)C4)CC3)cc2)N=CC=CC1.

What is the InChIKey of 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?

The InChIKey is BQBJCQQFMPGRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O2/c1-25-4-2-3-14-38-34(25)26-5-8-30(9-6-26)43-18-20-44(21-19-43)33(45)24-42-17-13-28(23-42)36(46)39-29-7-10-32-31(22-29)35(41-40-32)27-11-15-37-16-12-27/h2-3,5-12,14-16,22,28H,4,13,17-21,23-24H2,1H3,(H,39,46)(H,40,41).

What are the key properties of 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide?

1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 614.75 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 90761814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).