[7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate

C50H73N9O5 — CID 156901479

About [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate

[7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate (PubChem CID 156901479) has the molecular formula C50H73N9O5 and a molecular weight of 880.19 g/mol. Its IUPAC name is [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate.

Molecular Properties

• Compound Name: [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate
• PubChem CID: 156901479
• Molecular Formula: C50H73N9O5
• Molecular Weight: 880.19 g/mol
• Exact Mass: 879.57
• IUPAC Name: [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate
• SMILES: CCCCCCN(CCCCCC)C(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
• InChI: InChI=1S/C50H73N9O5/c1-5-7-9-13-21-58(22-14-10-8-6-2)50(63)64-36-59-35-41-32-38(31-37(3)46(41)53-59)33-45(48(61)56-29-27-55(28-30-56)42-19-23-54(4)24-20-42)52-49(62)57-25-17-39(18-26-57)43-34-40-15-11-12-16-44(40)51-47(43)60/h11-12,15-16,31-32,34-35,39,42,45H,5-10,13-14,17-30,33,36H2,1-4H3,(H,51,60)(H,52,62)/t45-/m1/s1
• InChIKey: XPCGBXBVURQHEA-WBVITSLISA-N
• XLogP: 7.48
• TPSA: 139.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.19
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate?

The IUPAC name of [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate (CID 156901479) is [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate.

What is the SMILES notation for [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate?

The canonical SMILES for [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate is CCCCCCN(CCCCCC)C(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.

What is the InChIKey of [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate?

The InChIKey is XPCGBXBVURQHEA-WBVITSLISA-N. The full InChI is InChI=1S/C50H73N9O5/c1-5-7-9-13-21-58(22-14-10-8-6-2)50(63)64-36-59-35-41-32-38(31-37(3)46(41)53-59)33-45(48(61)56-29-27-55(28-30-56)42-19-23-54(4)24-20-42)52-49(62)57-25-17-39(18-26-57)43-34-40-15-11-12-16-44(40)51-47(43)60/h11-12,15-16,31-32,34-35,39,42,45H,5-10,13-14,17-30,33,36H2,1-4H3,(H,51,60)(H,52,62)/t45-/m1/s1.

What are the key properties of [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate?

[7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate has a molecular weight of 880.19 g/mol, XLogP of 7.48, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methyl-5-[(2R)-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-2-yl]methyl N,N-dihexylcarbamate is sourced from PubChem (CID 156901479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).