[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate

C44H58N8O5 — CID 166706985

About [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate (PubChem CID 166706985) has the molecular formula C44H58N8O5 and a molecular weight of 779.00 g/mol. Its IUPAC name is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate.

Molecular Properties

• Compound Name: [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate
• PubChem CID: 166706985
• Molecular Formula: C44H58N8O5
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.45
• IUPAC Name: [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate
• SMILES: C=CCC(C)(C)C(=O)OCn1ncc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c21
• InChI: InChI=1S/C44H58N8O5/c1-6-15-44(3,4)42(55)57-29-52-39-30(2)24-31(25-34(39)28-45-52)26-38(41(54)50-22-20-49(21-23-50)35-13-16-48(5)17-14-35)47-43(56)51-18-11-32(12-19-51)36-27-33-9-7-8-10-37(33)46-40(36)53/h6-10,24-25,27-28,32,35,38H,1,11-23,26,29H2,2-5H3,(H,46,53)(H,47,56)
• InChIKey: GRYDGTGPEFPUMX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 136.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate?

The IUPAC name of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate (CID 166706985) is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate.

What is the SMILES notation for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate?

The canonical SMILES for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate is C=CCC(C)(C)C(=O)OCn1ncc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c21.

What is the InChIKey of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate?

The InChIKey is GRYDGTGPEFPUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N8O5/c1-6-15-44(3,4)42(55)57-29-52-39-30(2)24-31(25-34(39)28-45-52)26-38(41(54)50-22-20-49(21-23-50)35-13-16-48(5)17-14-35)47-43(56)51-18-11-32(12-19-51)36-27-33-9-7-8-10-37(33)46-40(36)53/h6-10,24-25,27-28,32,35,38H,1,11-23,26,29H2,2-5H3,(H,46,53)(H,47,56).

What are the key properties of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate?

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate has a molecular weight of 779.00 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-1-yl]methyl 2,2-dimethylpent-4-enoate is sourced from PubChem (CID 166706985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).