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

C23H31N5O5 — CID 110154172

IUPAC4-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
SMILESC[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1ccc(N)nc1=O
InChIInChI=1S/C23H31N5O5/c1-22(31)15-23(33-14-18(22)28-9-5-19(25)26-21(28)30)6-10-27(11-7-23)20(29)16-3-2-4-17(13-16)32-12-8-24/h2-5,9,13,18,31H,6-8,10-12,14-15,24H2,1H3,(H2,25,26,30)/t18-,22-/m0/s1
InChIKeySHRUMHJNMIPCPZ-AVRDEDQJSA-N
MW457.53 g/mol
LogP0.55
Rot. Bonds5

About 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

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 (PubChem CID 110154172) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID110154172
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name4-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
SMILESC[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1ccc(N)nc1=O
InChIInChI=1S/C23H31N5O5/c1-22(31)15-23(33-14-18(22)28-9-5-19(25)26-21(28)30)6-10-27(11-7-23)20(29)16-3-2-4-17(13-16)32-12-8-24/h2-5,9,13,18,31H,6-8,10-12,14-15,24H2,1H3,(H2,25,26,30)/t18-,22-/m0/s1
InChIKeySHRUMHJNMIPCPZ-AVRDEDQJSA-N
XLogP0.55
TPSA145.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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

[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
[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
5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158229
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-[(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-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599
[3-(2-aminoethoxy)phenyl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110156835
[(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
5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
CID 110163363
2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid
CID 110158325
[3-(2-aminoethoxy)phenyl]-[(3R,4R,6S)-3-(2,6-diaminopurin-9-yl)-4,6-dihydroxy-4-methylazepan-1-yl]methanone
CID 110154548
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1ccc(N)nc1=O.
What is the InChIKey of 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?
The InChIKey is SHRUMHJNMIPCPZ-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-22(31)15-23(33-14-18(22)28-9-5-19(25)26-21(28)30)6-10-27(11-7-23)20(29)16-3-2-4-17(13-16)32-12-8-24/h2-5,9,13,18,31H,6-8,10-12,14-15,24H2,1H3,(H2,25,26,30)/t18-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.53 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110154172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).