N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C37H51N7O4 — CID 155047093

About N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155047093) has the molecular formula C37H51N7O4 and a molecular weight of 657.86 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155047093
• Molecular Formula: C37H51N7O4
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.40
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: COc1ccc(CN2CCN(C(=O)CCNCCCc3ccc(NC(=O)[C@@H](NC(=O)c4ccnn4C)C4CCCCC4)cc3)CC2)cc1
• InChI: InChI=1S/C37H51N7O4/c1-42-33(18-22-39-42)36(46)41-35(30-8-4-3-5-9-30)37(47)40-31-14-10-28(11-15-31)7-6-20-38-21-19-34(45)44-25-23-43(24-26-44)27-29-12-16-32(48-2)17-13-29/h10-18,22,30,35,38H,3-9,19-21,23-27H2,1-2H3,(H,40,47)(H,41,46)/t35-/m0/s1
• InChIKey: XZNFIDMNLDLCCN-DHUJRADRSA-N
• XLogP: 4.00
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 155047093) is N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is COc1ccc(CN2CCN(C(=O)CCNCCCc3ccc(NC(=O)[C@@H](NC(=O)c4ccnn4C)C4CCCCC4)cc3)CC2)cc1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is XZNFIDMNLDLCCN-DHUJRADRSA-N. The full InChI is InChI=1S/C37H51N7O4/c1-42-33(18-22-39-42)36(46)41-35(30-8-4-3-5-9-30)37(47)40-31-14-10-28(11-15-31)7-6-20-38-21-19-34(45)44-25-23-43(24-26-44)27-29-12-16-32(48-2)17-13-29/h10-18,22,30,35,38H,3-9,19-21,23-27H2,1-2H3,(H,40,47)(H,41,46)/t35-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 657.86 g/mol, XLogP of 4.00, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[4-[3-[[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]amino]propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155047093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).