[5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate

C56H62N8O7 — CID 156767353

About [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate

[5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate (PubChem CID 156767353) has the molecular formula C56H62N8O7 and a molecular weight of 959.16 g/mol. Its IUPAC name is [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate.

Molecular Properties

• Compound Name: [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate
• PubChem CID: 156767353
• Molecular Formula: C56H62N8O7
• Molecular Weight: 959.16 g/mol
• Exact Mass: 958.47
• IUPAC Name: [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate
• SMILES: C=Cc1ccc(C(=O)OCn2cc3cc(C[C@@H](NC(=O)N4CCC(c5cc6ccccc6n(COC(=O)c6ccc(C=C)cc6)c5=O)CC4)C(=O)N4CCN(C5CCN(C)CC5)CC4)cc(C)c3n2)cc1
• InChI: InChI=1S/C56H62N8O7/c1-5-39-11-15-43(16-12-39)54(67)70-36-63-35-46-32-41(31-38(3)51(46)58-63)33-49(53(66)61-29-27-60(28-30-61)47-21-23-59(4)24-22-47)57-56(69)62-25-19-42(20-26-62)48-34-45-9-7-8-10-50(45)64(52(48)65)37-71-55(68)44-17-13-40(6-2)14-18-44/h5-18,31-32,34-35,42,47,49H,1-2,19-30,33,36-37H2,3-4H3,(H,57,69)/t49-/m1/s1
• InChIKey: VYPJEYHKWABQCE-ANFMRNGASA-N
• XLogP: 7.31
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.16
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate?

The IUPAC name of [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate (CID 156767353) is [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate.

What is the SMILES notation for [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate?

The canonical SMILES for [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCn2cc3cc(C[C@@H](NC(=O)N4CCC(c5cc6ccccc6n(COC(=O)c6ccc(C=C)cc6)c5=O)CC4)C(=O)N4CCN(C5CCN(C)CC5)CC4)cc(C)c3n2)cc1.

What is the InChIKey of [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate?

The InChIKey is VYPJEYHKWABQCE-ANFMRNGASA-N. The full InChI is InChI=1S/C56H62N8O7/c1-5-39-11-15-43(16-12-39)54(67)70-36-63-35-46-32-41(31-38(3)51(46)58-63)33-49(53(66)61-29-27-60(28-30-61)47-21-23-59(4)24-22-47)57-56(69)62-25-19-42(20-26-62)48-34-45-9-7-8-10-50(45)64(52(48)65)37-71-55(68)44-17-13-40(6-2)14-18-44/h5-18,31-32,34-35,42,47,49H,1-2,19-30,33,36-37H2,3-4H3,(H,57,69)/t49-/m1/s1.

What are the key properties of [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate?

[5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate has a molecular weight of 959.16 g/mol, XLogP of 7.31, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2R)-2-[[4-[1-[(4-ethenylbenzoyl)oxymethyl]-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 4-ethenylbenzoate is sourced from PubChem (CID 156767353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).