methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate

C31H38FN3O7 — CID 59838038

IUPACmethyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
SMILESCCc1cc(OC)c(F)c(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)OC)c1
InChIInChI=1S/C31H38FN3O7/c1-10-18-15-22(24(32)23(16-18)39-8)25(27(36)40-9)34-20-11-12-21-19(17-20)13-14-33-26(21)35(28(37)41-30(2,3)4)29(38)42-31(5,6)7/h11-17,25,34H,10H2,1-9H3
InChIKeyQUFWYOMRUAOMMY-UHFFFAOYSA-N
MW583.66 g/mol
LogP6.95
Rot. Bonds7

About methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate

methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate (PubChem CID 59838038) has the molecular formula C31H38FN3O7 and a molecular weight of 583.66 g/mol. Its IUPAC name is methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
PubChem CID59838038
Molecular FormulaC31H38FN3O7
Molecular Weight583.66 g/mol
Exact Mass583.27
IUPAC Namemethyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
SMILESCCc1cc(OC)c(F)c(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)OC)c1
InChIInChI=1S/C31H38FN3O7/c1-10-18-15-22(24(32)23(16-18)39-8)25(27(36)40-9)34-20-11-12-21-19(17-20)13-14-33-26(21)35(28(37)41-30(2,3)4)29(38)42-31(5,6)7/h11-17,25,34H,10H2,1-9H3
InChIKeyQUFWYOMRUAOMMY-UHFFFAOYSA-N
XLogP6.95
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate?
The IUPAC name of methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate (CID 59838038) is methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate is CCc1cc(OC)c(F)c(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)C(=O)OC)c1.
What is the InChIKey of methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate?
The InChIKey is QUFWYOMRUAOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O7/c1-10-18-15-22(24(32)23(16-18)39-8)25(27(36)40-9)34-20-11-12-21-19(17-20)13-14-33-26(21)35(28(37)41-30(2,3)4)29(38)42-31(5,6)7/h11-17,25,34H,10H2,1-9H3.
What are the key properties of methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate?
methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate has a molecular weight of 583.66 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate is sourced from PubChem (CID 59838038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).