[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate

C52H66N8O7 — CID 166706902

About [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate (PubChem CID 166706902) has the molecular formula C52H66N8O7 and a molecular weight of 915.15 g/mol. Its IUPAC name is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate
• PubChem CID: 166706902
• Molecular Formula: C52H66N8O7
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.51
• IUPAC Name: [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate
• SMILES: C=CCC1(C(=O)OCn2cc3cc(CC(NC(=O)N4CCC(c5cc6ccccc6n(COC(=O)C6(CC=C)CC6)c5=O)CC4)C(=O)N4CCN(C5CCN(C)CC5)CC4)cc(C)c3n2)CC1
• InChI: InChI=1S/C52H66N8O7/c1-5-15-51(17-18-51)48(63)66-34-59-33-40-30-37(29-36(3)45(40)54-59)31-43(47(62)57-27-25-56(26-28-57)41-13-21-55(4)22-14-41)53-50(65)58-23-11-38(12-24-58)42-32-39-9-7-8-10-44(39)60(46(42)61)35-67-49(64)52(16-6-2)19-20-52/h5-10,29-30,32-33,38,41,43H,1-2,11-28,31,34-35H2,3-4H3,(H,53,65)
• InChIKey: YXFNIFGUBOBDFU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate?

The IUPAC name of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate (CID 166706902) is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate.

What is the SMILES notation for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate?

The canonical SMILES for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate is C=CCC1(C(=O)OCn2cc3cc(CC(NC(=O)N4CCC(c5cc6ccccc6n(COC(=O)C6(CC=C)CC6)c5=O)CC4)C(=O)N4CCN(C5CCN(C)CC5)CC4)cc(C)c3n2)CC1.

What is the InChIKey of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate?

The InChIKey is YXFNIFGUBOBDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N8O7/c1-5-15-51(17-18-51)48(63)66-34-59-33-40-30-37(29-36(3)45(40)54-59)31-43(47(62)57-27-25-56(26-28-57)41-13-21-55(4)22-14-41)53-50(65)58-23-11-38(12-24-58)42-32-39-9-7-8-10-44(39)60(46(42)61)35-67-49(64)52(16-6-2)19-20-52/h5-10,29-30,32-33,38,41,43H,1-2,11-28,31,34-35H2,3-4H3,(H,53,65).

What are the key properties of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate?

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate has a molecular weight of 915.15 g/mol, XLogP of 6.11, 16 rotatable bonds, 1 hydrogen bond donors, and 12 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-1-[(1-prop-2-enylcyclopropanecarbonyl)oxymethyl]quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl 1-prop-2-enylcyclopropane-1-carboxylate is sourced from PubChem (CID 166706902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).