methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C31H42FN5O5 — CID 126631027

About methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 126631027) has the molecular formula C31H42FN5O5 and a molecular weight of 583.71 g/mol. Its IUPAC name is methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 126631027
• Molecular Formula: C31H42FN5O5
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.32
• IUPAC Name: methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CCc1ccc2ccc(/C=C/C(C)(C)C(=O)NC(C(=O)NC(C)C(=O)N3CCCC(C(=O)OC)N3)C(C)C)c(F)c2n1
• InChI: InChI=1S/C31H42FN5O5/c1-8-22-14-13-21-12-11-20(24(32)26(21)34-22)15-16-31(5,6)30(41)35-25(18(2)3)27(38)33-19(4)28(39)37-17-9-10-23(36-37)29(40)42-7/h11-16,18-19,23,25,36H,8-10,17H2,1-7H3,(H,33,38)(H,35,41)/b16-15+
• InChIKey: NTUZWOUTNWMMMD-FOCLMDBBSA-N
• XLogP: 3.29
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 126631027) is methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CCc1ccc2ccc(/C=C/C(C)(C)C(=O)NC(C(=O)NC(C)C(=O)N3CCCC(C(=O)OC)N3)C(C)C)c(F)c2n1.

What is the InChIKey of methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is NTUZWOUTNWMMMD-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H42FN5O5/c1-8-22-14-13-21-12-11-20(24(32)26(21)34-22)15-16-31(5,6)30(41)35-25(18(2)3)27(38)33-19(4)28(39)37-17-9-10-23(36-37)29(40)42-7/h11-16,18-19,23,25,36H,8-10,17H2,1-7H3,(H,33,38)(H,35,41)/b16-15+.

What are the key properties of methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 583.71 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[2-[[(E)-4-(2-ethyl-8-fluoroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 126631027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).