[3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate

C52H75N7O5 — CID 163875870

About [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate

[3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate (PubChem CID 163875870) has the molecular formula C52H75N7O5 and a molecular weight of 878.22 g/mol. Its IUPAC name is [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate.

Molecular Properties

• Compound Name: [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate
• PubChem CID: 163875870
• Molecular Formula: C52H75N7O5
• Molecular Weight: 878.22 g/mol
• Exact Mass: 877.58
• IUPAC Name: [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCn1c(=O)c(C2CCN(C(=O)C[C@H](Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21
• InChI: InChI=1S/C52H75N7O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-49(61)64-38-59-47-18-16-15-17-42(47)35-46(52(59)63)41-20-26-57(27-21-41)48(60)36-43(33-40-32-39(2)50-44(34-40)37-53-54-50)51(62)58-30-28-56(29-31-58)45-22-24-55(3)25-23-45/h15-18,32,34-35,37,41,43,45H,4-14,19-31,33,36,38H2,1-3H3,(H,53,54)/t43-/m0/s1
• InChIKey: AYWZWJPJBAJZBB-QLKFWGTOSA-N
• XLogP: 8.58
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.22
LogP ≤ 5	8.58
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 [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate?

The IUPAC name of [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate (CID 163875870) is [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate.

What is the SMILES notation for [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate?

The canonical SMILES for [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCn1c(=O)c(C2CCN(C(=O)C[C@H](Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21.

What is the InChIKey of [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate?

The InChIKey is AYWZWJPJBAJZBB-QLKFWGTOSA-N. The full InChI is InChI=1S/C52H75N7O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-49(61)64-38-59-47-18-16-15-17-42(47)35-46(52(59)63)41-20-26-57(27-21-41)48(60)36-43(33-40-32-39(2)50-44(34-40)37-53-54-50)51(62)58-30-28-56(29-31-58)45-22-24-55(3)25-23-45/h15-18,32,34-35,37,41,43,45H,4-14,19-31,33,36,38H2,1-3H3,(H,53,54)/t43-/m0/s1.

What are the key properties of [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate?

[3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate has a molecular weight of 878.22 g/mol, XLogP of 8.58, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(3S)-3-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl tetradecanoate is sourced from PubChem (CID 163875870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).