methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate

C23H29N3O4 — CID 19013584

IUPACmethyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate
SMILESCOC(=O)C(C)(Cc1ncc2ccccn12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H29N3O4/c1-23(21(27)29-2,12-19-24-13-18-5-3-4-6-26(18)19)25-22(28)30-20-16-8-14-7-15(10-16)11-17(20)9-14/h3-6,13-17,20H,7-12H2,1-2H3,(H,25,28)
InChIKeyDZWGBKTUXIOOFI-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate

methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate (PubChem CID 19013584) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate
PubChem CID19013584
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namemethyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate
SMILESCOC(=O)C(C)(Cc1ncc2ccccn12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H29N3O4/c1-23(21(27)29-2,12-19-24-13-18-5-3-4-6-26(18)19)25-22(28)30-20-16-8-14-7-15(10-16)11-17(20)9-14/h3-6,13-17,20H,7-12H2,1-2H3,(H,25,28)
InChIKeyDZWGBKTUXIOOFI-UHFFFAOYSA-N
XLogP3.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate?
The IUPAC name of methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate (CID 19013584) is methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate.
What is the SMILES notation for methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate?
The canonical SMILES for methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate is COC(=O)C(C)(Cc1ncc2ccccn12)NC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate?
The InChIKey is DZWGBKTUXIOOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(21(27)29-2,12-19-24-13-18-5-3-4-6-26(18)19)25-22(28)30-20-16-8-14-7-15(10-16)11-17(20)9-14/h3-6,13-17,20H,7-12H2,1-2H3,(H,25,28).
What are the key properties of methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate?
methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate has a molecular weight of 411.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-adamantyloxycarbonylamino)-3-imidazo[1,5-a]pyridin-3-yl-2-methylpropanoate is sourced from PubChem (CID 19013584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).