1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride

C27H39ClN2O3 — CID 171669173

IUPAC1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride
SMILESCl.O=C(CN1CCC(O)(CN2CCOc3ccccc32)CC1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H38N2O3.ClH/c30-23(17-26-14-20-11-21(15-26)13-22(12-20)16-26)18-28-7-5-27(31,6-8-28)19-29-9-10-32-25-4-2-1-3-24(25)29;/h1-4,20-22,31H,5-19H2;1H
InChIKeyVBQJXPYFGWPTHZ-UHFFFAOYSA-N
MW475.07 g/mol
LogP4.31
Rot. Bonds6

About 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride

1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride (PubChem CID 171669173) has the molecular formula C27H39ClN2O3 and a molecular weight of 475.07 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride
PubChem CID171669173
Molecular FormulaC27H39ClN2O3
Molecular Weight475.07 g/mol
Exact Mass474.26
IUPAC Name1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride
SMILESCl.O=C(CN1CCC(O)(CN2CCOc3ccccc32)CC1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H38N2O3.ClH/c30-23(17-26-14-20-11-21(15-26)13-22(12-20)16-26)18-28-7-5-27(31,6-8-28)19-29-9-10-32-25-4-2-1-3-24(25)29;/h1-4,20-22,31H,5-19H2;1H
InChIKeyVBQJXPYFGWPTHZ-UHFFFAOYSA-N
XLogP4.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.07
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride?
The IUPAC name of 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride (CID 171669173) is 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride is Cl.O=C(CN1CCC(O)(CN2CCOc3ccccc32)CC1)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride?
The InChIKey is VBQJXPYFGWPTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3.ClH/c30-23(17-26-14-20-11-21(15-26)13-22(12-20)16-26)18-28-7-5-27(31,6-8-28)19-29-9-10-32-25-4-2-1-3-24(25)29;/h1-4,20-22,31H,5-19H2;1H.
What are the key properties of 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride?
1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride has a molecular weight of 475.07 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-4-hydroxypiperidin-1-yl]propan-2-one;hydrochloride is sourced from PubChem (CID 171669173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).