N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide

C21H28BrN3O2 — CID 66554714

IUPACN-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)C1CN(Cc2cncc(Br)c2)CCO1
InChIInChI=1S/C21H28BrN3O2/c22-18-8-15(9-23-10-18)11-25-1-2-27-19(12-25)21(26)24-20-16-4-13-3-14(6-16)7-17(20)5-13/h8-10,13-14,16-17,19-20H,1-7,11-12H2,(H,24,26)
InChIKeyRPGNYQVIPYPXGH-UHFFFAOYSA-N
MW434.38 g/mol
LogP2.99
Rot. Bonds4

About N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide

N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide (PubChem CID 66554714) has the molecular formula C21H28BrN3O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide
PubChem CID66554714
Molecular FormulaC21H28BrN3O2
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC NameN-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)C1CN(Cc2cncc(Br)c2)CCO1
InChIInChI=1S/C21H28BrN3O2/c22-18-8-15(9-23-10-18)11-25-1-2-27-19(12-25)21(26)24-20-16-4-13-3-14(6-16)7-17(20)5-13/h8-10,13-14,16-17,19-20H,1-7,11-12H2,(H,24,26)
InChIKeyRPGNYQVIPYPXGH-UHFFFAOYSA-N
XLogP2.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide?
The IUPAC name of N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide (CID 66554714) is N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)C1CN(Cc2cncc(Br)c2)CCO1.
What is the InChIKey of N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide?
The InChIKey is RPGNYQVIPYPXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2/c22-18-8-15(9-23-10-18)11-25-1-2-27-19(12-25)21(26)24-20-16-4-13-3-14(6-16)7-17(20)5-13/h8-10,13-14,16-17,19-20H,1-7,11-12H2,(H,24,26).
What are the key properties of N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide?
N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide has a molecular weight of 434.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-[(5-bromo-3-pyridinyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 66554714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).