1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride

C22H29ClN4O5 — CID 171687429

IUPAC1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride
SMILESC[C@]1(O)COC2(CCN(C(=O)c3cccc(CN)c3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O.Cl
InChIInChI=1S/C22H28N4O5.ClH/c1-21(30)14-31-22(12-17(21)26-8-5-18(27)24-20(26)29)6-9-25(10-7-22)19(28)16-4-2-3-15(11-16)13-23;/h2-5,8,11,17,30H,6-7,9-10,12-14,23H2,1H3,(H,24,27,29);1H/t17-,21-;/m0./s1
InChIKeyLGLYJAUTBPVCJK-PVMVIUQGSA-N
MW464.95 g/mol
LogP0.80
Rot. Bonds3

About 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride

1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride (PubChem CID 171687429) has the molecular formula C22H29ClN4O5 and a molecular weight of 464.95 g/mol. Its IUPAC name is 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride
PubChem CID171687429
Molecular FormulaC22H29ClN4O5
Molecular Weight464.95 g/mol
Exact Mass464.18
IUPAC Name1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride
SMILESC[C@]1(O)COC2(CCN(C(=O)c3cccc(CN)c3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O.Cl
InChIInChI=1S/C22H28N4O5.ClH/c1-21(30)14-31-22(12-17(21)26-8-5-18(27)24-20(26)29)6-9-25(10-7-22)19(28)16-4-2-3-15(11-16)13-23;/h2-5,8,11,17,30H,6-7,9-10,12-14,23H2,1H3,(H,24,27,29);1H/t17-,21-;/m0./s1
InChIKeyLGLYJAUTBPVCJK-PVMVIUQGSA-N
XLogP0.80
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride with MolForge

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Related Compounds

1-[(3R,4S)-3-hydroxy-3-methyl-9-(1-propan-2-ylbenzimidazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
CID 110163311
1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-[(1-methylbenzimidazol-2-yl)methoxy]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
CID 110163304
7-[(3R,4R)-9-[3-(aminomethyl)benzoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171699963
[3-(aminomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63157358
[3-(aminomethyl)phenyl]-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62936686
[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 155989811
1-[(3R,4R)-4-hydroxy-4-methyl-1-(pyridine-3-carbonyl)piperidin-3-yl]pyrimidine-2,4-dione
CID 110146533
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride
CID 154918447
1-[(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-hydroxy-4-methylpiperidin-3-yl]pyrimidine-2,4-dione
CID 110146942
4-amino-1-[(3S,4S)-9-[3-(2-aminoethoxy)benzoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
CID 110154172
[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
CID 110124969
[3-(aminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584943

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride (CID 171687429) is 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride is C[C@]1(O)COC2(CCN(C(=O)c3cccc(CN)c3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O.Cl.
What is the InChIKey of 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is LGLYJAUTBPVCJK-PVMVIUQGSA-N. The full InChI is InChI=1S/C22H28N4O5.ClH/c1-21(30)14-31-22(12-17(21)26-8-5-18(27)24-20(26)29)6-9-25(10-7-22)19(28)16-4-2-3-15(11-16)13-23;/h2-5,8,11,17,30H,6-7,9-10,12-14,23H2,1H3,(H,24,27,29);1H/t17-,21-;/m0./s1.
What are the key properties of 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride?
1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 464.95 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 171687429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).