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

C52H74N8O7 — CID 156901490

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

[5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate (PubChem CID 156901490) has the molecular formula C52H74N8O7 and a molecular weight of 923.21 g/mol. Its IUPAC name is [5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate.

Molecular Properties

• Compound Name: [5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate
• PubChem CID: 156901490
• Molecular Formula: C52H74N8O7
• Molecular Weight: 923.21 g/mol
• Exact Mass: 922.57
• IUPAC Name: [5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate
• SMILES: CCCCCCCC(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)CCCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
• InChI: InChI=1S/C52H74N8O7/c1-5-7-9-10-12-18-47(61)66-36-59-35-42-32-39(31-38(3)49(42)54-59)33-45(51(64)57-29-27-56(28-30-57)43-21-23-55(4)24-22-43)53-52(65)58-25-19-40(20-26-58)44-34-41-15-13-14-16-46(41)60(50(44)63)37-67-48(62)17-11-8-6-2/h13-16,31-32,34-35,40,43,45H,5-12,17-30,33,36-37H2,1-4H3,(H,53,65)/t45-/m1/s1
• InChIKey: DPOZZWLVXAJJNJ-WBVITSLISA-N
• XLogP: 7.34
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.21
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate (CID 156901490) is [5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate.

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

The canonical SMILES for [5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate is CCCCCCCC(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)CCCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.

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

The InChIKey is DPOZZWLVXAJJNJ-WBVITSLISA-N. The full InChI is InChI=1S/C52H74N8O7/c1-5-7-9-10-12-18-47(61)66-36-59-35-42-32-39(31-38(3)49(42)54-59)33-45(51(64)57-29-27-56(28-30-57)43-21-23-55(4)24-22-43)53-52(65)58-25-19-40(20-26-58)44-34-41-15-13-14-16-46(41)60(50(44)63)37-67-48(62)17-11-8-6-2/h13-16,31-32,34-35,40,43,45H,5-12,17-30,33,36-37H2,1-4H3,(H,53,65)/t45-/m1/s1.

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

[5-[(2R)-2-[[4-[1-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate has a molecular weight of 923.21 g/mol, XLogP of 7.34, 20 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-(hexanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl]-7-methylindazol-2-yl]methyl octanoate is sourced from PubChem (CID 156901490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).