methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate

C25H30N2O4 — CID 10526249

IUPACmethyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate
SMILESCOC(=O)C(C)(Cc1ccc2ccccc2n1)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H30N2O4/c1-25(23(28)30-2,14-20-8-7-17-5-3-4-6-21(17)26-20)27-24(29)31-22-18-10-15-9-16(12-18)13-19(22)11-15/h3-8,15-16,18-19,22H,9-14H2,1-2H3,(H,27,29)
InChIKeyVNOXWUYPQQGATH-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.26
Rot. Bonds5

About methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate

methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate (PubChem CID 10526249) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate
PubChem CID10526249
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate
SMILESCOC(=O)C(C)(Cc1ccc2ccccc2n1)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H30N2O4/c1-25(23(28)30-2,14-20-8-7-17-5-3-4-6-21(17)26-20)27-24(29)31-22-18-10-15-9-16(12-18)13-19(22)11-15/h3-8,15-16,18-19,22H,9-14H2,1-2H3,(H,27,29)
InChIKeyVNOXWUYPQQGATH-UHFFFAOYSA-N
XLogP4.26
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate?
The IUPAC name of methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate (CID 10526249) is methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate.
What is the SMILES notation for methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate?
The canonical SMILES for methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate is COC(=O)C(C)(Cc1ccc2ccccc2n1)NC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate?
The InChIKey is VNOXWUYPQQGATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(23(28)30-2,14-20-8-7-17-5-3-4-6-21(17)26-20)27-24(29)31-22-18-10-15-9-16(12-18)13-19(22)11-15/h3-8,15-16,18-19,22H,9-14H2,1-2H3,(H,27,29).
What are the key properties of methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate?
methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate has a molecular weight of 422.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate is sourced from PubChem (CID 10526249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).