methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate

C23H31BrN2O2 — CID 149001963

IUPACmethyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(CC2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H31BrN2O2/c1-28-23(27)21-12-19(24)13-25-22(21)26-4-2-14(3-5-26)11-20-17-7-15-6-16(9-17)10-18(20)8-15/h12-18,20H,2-11H2,1H3
InChIKeyPZVFONMTQQIHTL-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.31
Rot. Bonds4

About methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate

methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate (PubChem CID 149001963) has the molecular formula C23H31BrN2O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
PubChem CID149001963
Molecular FormulaC23H31BrN2O2
Molecular Weight447.42 g/mol
Exact Mass446.16
IUPAC Namemethyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(CC2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H31BrN2O2/c1-28-23(27)21-12-19(24)13-25-22(21)26-4-2-14(3-5-26)11-20-17-7-15-6-16(9-17)10-18(20)8-15/h12-18,20H,2-11H2,1H3
InChIKeyPZVFONMTQQIHTL-UHFFFAOYSA-N
XLogP5.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate (CID 149001963) is methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(CC2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate?
The InChIKey is PZVFONMTQQIHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O2/c1-28-23(27)21-12-19(24)13-25-22(21)26-4-2-14(3-5-26)11-20-17-7-15-6-16(9-17)10-18(20)8-15/h12-18,20H,2-11H2,1H3.
What are the key properties of methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate?
methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate has a molecular weight of 447.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-adamantylmethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate is sourced from PubChem (CID 149001963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).