[5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate

C54H78N8O7 — CID 166707126

About [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate

[5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate (PubChem CID 166707126) has the molecular formula C54H78N8O7 and a molecular weight of 951.27 g/mol. Its IUPAC name is [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate.

Molecular Properties

• Compound Name: [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate
• PubChem CID: 166707126
• Molecular Formula: C54H78N8O7
• Molecular Weight: 951.27 g/mol
• Exact Mass: 950.60
• IUPAC Name: [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate
• SMILES: CCCCC(C)(C)C(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)C(C)(C)CCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
• InChI: InChI=1S/C54H78N8O7/c1-9-11-21-53(4,5)50(65)68-36-61-35-42-32-39(31-38(3)47(42)56-61)33-45(49(64)59-29-27-58(28-30-59)43-19-23-57(8)24-20-43)55-52(67)60-25-17-40(18-26-60)44-34-41-15-13-14-16-46(41)62(48(44)63)37-69-51(66)54(6,7)22-12-10-2/h13-16,31-32,34-35,40,43,45H,9-12,17-30,33,36-37H2,1-8H3,(H,55,67)
• InChIKey: ZABLKZDHJGGEJJ-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.27
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate (CID 166707126) is [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate.

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

The canonical SMILES for [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate is CCCCC(C)(C)C(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)C(C)(C)CCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.

What is the InChIKey of [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate?

The InChIKey is ZABLKZDHJGGEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N8O7/c1-9-11-21-53(4,5)50(65)68-36-61-35-42-32-39(31-38(3)47(42)56-61)33-45(49(64)59-29-27-58(28-30-59)43-19-23-57(8)24-20-43)55-52(67)60-25-17-40(18-26-60)44-34-41-15-13-14-16-46(41)62(48(44)63)37-69-51(66)54(6,7)22-12-10-2/h13-16,31-32,34-35,40,43,45H,9-12,17-30,33,36-37H2,1-8H3,(H,55,67).

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

[5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate has a molecular weight of 951.27 g/mol, XLogP of 7.83, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[4-[1-(2,2-dimethylhexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl 2,2-dimethylhexanoate is sourced from PubChem (CID 166707126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).