butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate

C37H44N6O5 — CID 164537427

About butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate

butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 164537427) has the molecular formula C37H44N6O5 and a molecular weight of 652.80 g/mol. Its IUPAC name is butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 164537427
• Molecular Formula: C37H44N6O5
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.34
• IUPAC Name: butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C2CCN(Cc3ccc(OC)cc3)c3c2nn(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)C[C@@H]1C
• InChI: InChI=1S/C37H44N6O5/c1-4-5-23-47-37(45)42-22-21-40(24-26(42)2)32-19-20-41(25-27-11-15-29(46-3)16-12-27)34-33(32)39-43(35(34)36(38)44)28-13-17-31(18-14-28)48-30-9-7-6-8-10-30/h6-18,26,32H,4-5,19-25H2,1-3H3,(H2,38,44)/t26-,32?/m0/s1
• InChIKey: WVIFHRHNQKPUFQ-RNWYOQHESA-N
• XLogP: 6.17
• TPSA: 115.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate (CID 164537427) is butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate is CCCCOC(=O)N1CCN(C2CCN(Cc3ccc(OC)cc3)c3c2nn(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)C[C@@H]1C.

What is the InChIKey of butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is WVIFHRHNQKPUFQ-RNWYOQHESA-N. The full InChI is InChI=1S/C37H44N6O5/c1-4-5-23-47-37(45)42-22-21-40(24-26(42)2)32-19-20-41(25-27-11-15-29(46-3)16-12-27)34-33(32)39-43(35(34)36(38)44)28-13-17-31(18-14-28)48-30-9-7-6-8-10-30/h6-18,26,32H,4-5,19-25H2,1-3H3,(H2,38,44)/t26-,32?/m0/s1.

What are the key properties of butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate?

butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 652.80 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-4-[3-carbamoyl-4-[(4-methoxyphenyl)methyl]-2-(4-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 164537427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).