lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate

C20H25LiN4O5 — CID 169159661

IUPAClithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate
SMILESCN(CCNC(=O)OC(C)(C)C)c1ccc2nccc(C(=O)NCC(=O)[O-])c2c1.[Li+]
InChIInChI=1S/C20H26N4O5.Li/c1-20(2,3)29-19(28)22-9-10-24(4)13-5-6-16-15(11-13)14(7-8-21-16)18(27)23-12-17(25)26;/h5-8,11H,9-10,12H2,1-4H3,(H,22,28)(H,23,27)(H,25,26);/q;+1/p-1
InChIKeyXQAWLYTXLIMDQP-UHFFFAOYSA-M
MW408.38 g/mol
LogP-2.32
Rot. Bonds7

About lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate

lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate (PubChem CID 169159661) has the molecular formula C20H25LiN4O5 and a molecular weight of 408.38 g/mol. Its IUPAC name is lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namelithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate
PubChem CID169159661
Molecular FormulaC20H25LiN4O5
Molecular Weight408.38 g/mol
Exact Mass408.20
IUPAC Namelithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate
SMILESCN(CCNC(=O)OC(C)(C)C)c1ccc2nccc(C(=O)NCC(=O)[O-])c2c1.[Li+]
InChIInChI=1S/C20H26N4O5.Li/c1-20(2,3)29-19(28)22-9-10-24(4)13-5-6-16-15(11-13)14(7-8-21-16)18(27)23-12-17(25)26;/h5-8,11H,9-10,12H2,1-4H3,(H,22,28)(H,23,27)(H,25,26);/q;+1/p-1
InChIKeyXQAWLYTXLIMDQP-UHFFFAOYSA-M
XLogP-2.32
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate?
The IUPAC name of lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate (CID 169159661) is lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate.
What is the SMILES notation for lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate?
The canonical SMILES for lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate is CN(CCNC(=O)OC(C)(C)C)c1ccc2nccc(C(=O)NCC(=O)[O-])c2c1.[Li+].
What is the InChIKey of lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate?
The InChIKey is XQAWLYTXLIMDQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N4O5.Li/c1-20(2,3)29-19(28)22-9-10-24(4)13-5-6-16-15(11-13)14(7-8-21-16)18(27)23-12-17(25)26;/h5-8,11H,9-10,12H2,1-4H3,(H,22,28)(H,23,27)(H,25,26);/q;+1/p-1.
What are the key properties of lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate?
lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate has a molecular weight of 408.38 g/mol, XLogP of -2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate is sourced from PubChem (CID 169159661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).