methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate

C26H34N4O3 — CID 172558401

IUPACmethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1OC(C)(C)CN2
InChIInChI=1S/C26H34N4O3/c1-15-19(12-29-30(15)14-26-8-16-5-17(9-26)7-18(6-16)10-26)20-11-27-23-22(21(20)24(31)32-4)33-25(2,3)13-28-23/h11-12,16-18H,5-10,13-14H2,1-4H3,(H,27,28)
InChIKeyHCUIWZIPDXGUKM-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.84
Rot. Bonds4

About methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate

methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate (PubChem CID 172558401) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate
PubChem CID172558401
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1OC(C)(C)CN2
InChIInChI=1S/C26H34N4O3/c1-15-19(12-29-30(15)14-26-8-16-5-17(9-26)7-18(6-16)10-26)20-11-27-23-22(21(20)24(31)32-4)33-25(2,3)13-28-23/h11-12,16-18H,5-10,13-14H2,1-4H3,(H,27,28)
InChIKeyHCUIWZIPDXGUKM-UHFFFAOYSA-N
XLogP4.84
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate?
The IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate (CID 172558401) is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate.
What is the SMILES notation for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate?
The canonical SMILES for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1OC(C)(C)CN2.
What is the InChIKey of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate?
The InChIKey is HCUIWZIPDXGUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-15-19(12-29-30(15)14-26-8-16-5-17(9-26)7-18(6-16)10-26)20-11-27-23-22(21(20)24(31)32-4)33-25(2,3)13-28-23/h11-12,16-18H,5-10,13-14H2,1-4H3,(H,27,28).
What are the key properties of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate?
methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 172558401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).