3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride

C26H40ClN3O4 — CID 175354806

IUPAC3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride
SMILESCOc1cccc(C2(O)CCN(C(=O)NC34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)CC2CN(C)C)c1.Cl
InChIInChI=1S/C26H39N3O4.ClH/c1-28(2)15-21-16-29(8-7-26(21,32)20-5-4-6-22(10-20)33-3)23(30)27-24-11-18-9-19(12-24)14-25(31,13-18)17-24;/h4-6,10,18-19,21,31-32H,7-9,11-17H2,1-3H3,(H,27,30);1H/t18-,19+,21?,24?,25?,26?;
InChIKeyUMXYVQIMLICCCS-YLIXZMTISA-N
MW494.08 g/mol
LogP2.98
Rot. Bonds5

About 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride

3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride (PubChem CID 175354806) has the molecular formula C26H40ClN3O4 and a molecular weight of 494.08 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride
PubChem CID175354806
Molecular FormulaC26H40ClN3O4
Molecular Weight494.08 g/mol
Exact Mass493.27
IUPAC Name3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride
SMILESCOc1cccc(C2(O)CCN(C(=O)NC34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)CC2CN(C)C)c1.Cl
InChIInChI=1S/C26H39N3O4.ClH/c1-28(2)15-21-16-29(8-7-26(21,32)20-5-4-6-22(10-20)33-3)23(30)27-24-11-18-9-19(12-24)14-25(31,13-18)17-24;/h4-6,10,18-19,21,31-32H,7-9,11-17H2,1-3H3,(H,27,30);1H/t18-,19+,21?,24?,25?,26?;
InChIKeyUMXYVQIMLICCCS-YLIXZMTISA-N
XLogP2.98
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.08
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride (CID 175354806) is 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride is COc1cccc(C2(O)CCN(C(=O)NC34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)CC2CN(C)C)c1.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride?
The InChIKey is UMXYVQIMLICCCS-YLIXZMTISA-N. The full InChI is InChI=1S/C26H39N3O4.ClH/c1-28(2)15-21-16-29(8-7-26(21,32)20-5-4-6-22(10-20)33-3)23(30)27-24-11-18-9-19(12-24)14-25(31,13-18)17-24;/h4-6,10,18-19,21,31-32H,7-9,11-17H2,1-3H3,(H,27,30);1H/t18-,19+,21?,24?,25?,26?;.
What are the key properties of 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride?
3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride has a molecular weight of 494.08 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 175354806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).