[12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate

C44H60FN7O10 — CID 176572908

About [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate

[12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate (PubChem CID 176572908) has the molecular formula C44H60FN7O10 and a molecular weight of 866.00 g/mol. Its IUPAC name is [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate.

Molecular Properties

• Compound Name: [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
• PubChem CID: 176572908
• Molecular Formula: C44H60FN7O10
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.44
• IUPAC Name: [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
• SMILES: CCC(C)(C)C(=O)NCCCCCC(=O)NCC(=O)NC(C)C(=O)NCC(=O)NCOCCCCc1c2c(nc3cc(F)c(C)cc13)-c1cc(C(C)O)c(COC=O)c(=O)n1C2
• InChI: InChI=1S/C44H60FN7O10/c1-7-44(5,6)43(60)46-15-11-8-9-14-37(55)47-21-39(57)50-27(3)41(58)48-20-38(56)49-24-61-16-12-10-13-29-31-17-26(2)34(45)19-35(31)51-40-32(29)22-52-36(40)18-30(28(4)54)33(42(52)59)23-62-25-53/h17-19,25,27-28,54H,7-16,20-24H2,1-6H3,(H,46,60)(H,47,55)(H,48,58)(H,49,56)(H,50,57)
• InChIKey: GIPGEYVKIBIHGK-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 236.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate?

The IUPAC name of [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate (CID 176572908) is [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate.

What is the SMILES notation for [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate?

The canonical SMILES for [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate is CCC(C)(C)C(=O)NCCCCCC(=O)NCC(=O)NC(C)C(=O)NCC(=O)NCOCCCCc1c2c(nc3cc(F)c(C)cc13)-c1cc(C(C)O)c(COC=O)c(=O)n1C2.

What is the InChIKey of [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate?

The InChIKey is GIPGEYVKIBIHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60FN7O10/c1-7-44(5,6)43(60)46-15-11-8-9-14-37(55)47-21-39(57)50-27(3)41(58)48-20-38(56)49-24-61-16-12-10-13-29-31-17-26(2)34(45)19-35(31)51-40-32(29)22-52-36(40)18-30(28(4)54)33(42(52)59)23-62-25-53/h17-19,25,27-28,54H,7-16,20-24H2,1-6H3,(H,46,60)(H,47,55)(H,48,58)(H,49,56)(H,50,57).

What are the key properties of [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate?

[12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate has a molecular weight of 866.00 g/mol, XLogP of 2.86, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[4-[[[2-[2-[[2-[6-(2,2-dimethylbutanoylamino)hexanoylamino]acetyl]amino]propanoylamino]acetyl]amino]methoxy]butyl]-3-fluoro-7-(1-hydroxyethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate is sourced from PubChem (CID 176572908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).