N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

C25H32ClN7O2 — CID 66873673

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(NC(=O)c1cccc3oc(N4CCN(c5ncccn5)CC4)nc13)C2.Cl
InChIInChI=1S/C25H31N7O2.ClH/c1-30-18-5-2-6-19(30)16-17(15-18)28-23(33)20-7-3-8-21-22(20)29-25(34-21)32-13-11-31(12-14-32)24-26-9-4-10-27-24;/h3-4,7-10,17-19H,2,5-6,11-16H2,1H3,(H,28,33);1H
InChIKeyHVXSPGJHVTYHND-UHFFFAOYSA-N
MW498.03 g/mol
LogP3.11
Rot. Bonds4

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 66873673) has the molecular formula C25H32ClN7O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID66873673
Molecular FormulaC25H32ClN7O2
Molecular Weight498.03 g/mol
Exact Mass497.23
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(NC(=O)c1cccc3oc(N4CCN(c5ncccn5)CC4)nc13)C2.Cl
InChIInChI=1S/C25H31N7O2.ClH/c1-30-18-5-2-6-19(30)16-17(15-18)28-23(33)20-7-3-8-21-22(20)29-25(34-21)32-13-11-31(12-14-32)24-26-9-4-10-27-24;/h3-4,7-10,17-19H,2,5-6,11-16H2,1H3,(H,28,33);1H
InChIKeyHVXSPGJHVTYHND-UHFFFAOYSA-N
XLogP3.11
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874122
2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874447
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873538
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 58085863
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[(3S)-3-propan-2-ylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 58085900
2-ethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 66874139
2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
CID 52945489
2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68996761
2-[(2S,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 58085802
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(1-methylpiperidin-4-yl)-1,3-benzoxazole-4-carboxamide
CID 24944615
2-[2,6-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 76663259
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 91394528

Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 66873673) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is CN1C2CCCC1CC(NC(=O)c1cccc3oc(N4CCN(c5ncccn5)CC4)nc13)C2.Cl.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is HVXSPGJHVTYHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2.ClH/c1-30-18-5-2-6-19(30)16-17(15-18)28-23(33)20-7-3-8-21-22(20)29-25(34-21)32-13-11-31(12-14-32)24-26-9-4-10-27-24;/h3-4,7-10,17-19H,2,5-6,11-16H2,1H3,(H,28,33);1H.
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 498.03 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 66873673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).