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

C25H33ClN6O5 — CID 171699963

IUPAC7-[(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
SMILESCl.Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)c4cccc(CN)c4)CC3)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C25H32N6O5.ClH/c1-24(35)14-25(7-9-30(10-8-25)21(32)17-6-4-5-16(11-17)12-26)36-13-18(24)31-15-27-20-19(31)22(33)29(3)23(34)28(20)2;/h4-6,11,15,18,35H,7-10,12-14,26H2,1-3H3;1H/t18-,24-;/m1./s1
InChIKeyONBQGJDSBILMTR-BIMIHNQBSA-N
MW533.03 g/mol
LogP0.70
Rot. Bonds3

About 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

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 (PubChem CID 171699963) has the molecular formula C25H33ClN6O5 and a molecular weight of 533.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID171699963
Molecular FormulaC25H33ClN6O5
Molecular Weight533.03 g/mol
Exact Mass532.22
IUPAC Name7-[(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
SMILESCl.Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)c4cccc(CN)c4)CC3)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C25H32N6O5.ClH/c1-24(35)14-25(7-9-30(10-8-25)21(32)17-6-4-5-16(11-17)12-26)36-13-18(24)31-15-27-20-19(31)22(33)29(3)23(34)28(20)2;/h4-6,11,15,18,35H,7-10,12-14,26H2,1-3H3;1H/t18-,24-;/m1./s1
InChIKeyONBQGJDSBILMTR-BIMIHNQBSA-N
XLogP0.70
TPSA137.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171688513
7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171687690
[3-(2-aminoethoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110154167
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
[3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110158267
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,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110162967
7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110163472
2-[(3R,4R)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110146271
[3-(aminomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63157358
7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162969
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)c4cccc(CN)c4)CC3)C[C@@]2(C)O)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is ONBQGJDSBILMTR-BIMIHNQBSA-N. The full InChI is InChI=1S/C25H32N6O5.ClH/c1-24(35)14-25(7-9-30(10-8-25)21(32)17-6-4-5-16(11-17)12-26)36-13-18(24)31-15-27-20-19(31)22(33)29(3)23(34)28(20)2;/h4-6,11,15,18,35H,7-10,12-14,26H2,1-3H3;1H/t18-,24-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 533.03 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171699963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).