ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H38N2O5 — CID 170631807

IUPACethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC.CC.COC(=O)C(Cc1cc2cc(C)c(C)cc2[nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O5.2C2H6/c1-11-7-13-9-14(17(23)21-15(13)8-12(11)2)10-16(18(24)26-6)22-19(25)27-20(3,4)5;2*1-2/h7-9,16H,10H2,1-6H3,(H,21,23)(H,22,25);2*1-2H3
InChIKeyFVJWOXMKJBKPGW-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.81
Rot. Bonds4

About ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170631807) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID170631807
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Nameethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC.CC.COC(=O)C(Cc1cc2cc(C)c(C)cc2[nH]c1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O5.2C2H6/c1-11-7-13-9-14(17(23)21-15(13)8-12(11)2)10-16(18(24)26-6)22-19(25)27-20(3,4)5;2*1-2/h7-9,16H,10H2,1-6H3,(H,21,23)(H,22,25);2*1-2H3
InChIKeyFVJWOXMKJBKPGW-UHFFFAOYSA-N
XLogP4.81
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170631807) is ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC.CC.COC(=O)C(Cc1cc2cc(C)c(C)cc2[nH]c1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FVJWOXMKJBKPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5.2C2H6/c1-11-7-13-9-14(17(23)21-15(13)8-12(11)2)10-16(18(24)26-6)22-19(25)27-20(3,4)5;2*1-2/h7-9,16H,10H2,1-6H3,(H,21,23)(H,22,25);2*1-2H3.
What are the key properties of ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 434.58 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170631807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).