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

C22H30ClN5O3 — CID 66874122

IUPAC2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(NC(=O)c1cccc3oc(N4CCC[C@H]4C(N)=O)nc13)C2.Cl
InChIInChI=1S/C22H29N5O3.ClH/c1-26-14-5-2-6-15(26)12-13(11-14)24-21(29)16-7-3-9-18-19(16)25-22(30-18)27-10-4-8-17(27)20(23)28;/h3,7,9,13-15,17H,2,4-6,8,10-12H2,1H3,(H2,23,28)(H,24,29);1H/t13?,14?,15?,17-;/m0./s1
InChIKeyQHJDNZSANPGORO-ANFFIGEISA-N
MW447.97 g/mol
LogP2.45
Rot. Bonds4

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

2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 66874122) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID66874122
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC Name2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCN1C2CCCC1CC(NC(=O)c1cccc3oc(N4CCC[C@H]4C(N)=O)nc13)C2.Cl
InChIInChI=1S/C22H29N5O3.ClH/c1-26-14-5-2-6-15(26)12-13(11-14)24-21(29)16-7-3-9-18-19(16)25-22(30-18)27-10-4-8-17(27)20(23)28;/h3,7,9,13-15,17H,2,4-6,8,10-12H2,1H3,(H2,23,28)(H,24,29);1H/t13?,14?,15?,17-;/m0./s1
InChIKeyQHJDNZSANPGORO-ANFFIGEISA-N
XLogP2.45
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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
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
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873538
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
2-(cyclohexylamino)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66874447
2-ethyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 66874139
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-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
CID 91501609
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of 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) is 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is CN1C2CCCC1CC(NC(=O)c1cccc3oc(N4CCC[C@H]4C(N)=O)nc13)C2.Cl.
What is the InChIKey of 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is QHJDNZSANPGORO-ANFFIGEISA-N. The full InChI is InChI=1S/C22H29N5O3.ClH/c1-26-14-5-2-6-15(26)12-13(11-14)24-21(29)16-7-3-9-18-19(16)25-22(30-18)27-10-4-8-17(27)20(23)28;/h3,7,9,13-15,17H,2,4-6,8,10-12H2,1H3,(H2,23,28)(H,24,29);1H/t13?,14?,15?,17-;/m0./s1.
What are the key properties of 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride?
2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 447.97 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 66874122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).