4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one

C25H32N6O4 — CID 110163351

IUPAC4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
SMILESCc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2
InChIInChI=1S/C25H32N6O4/c1-17-27-18-5-3-4-6-19(18)30(17)12-8-22(32)29-13-9-25(10-14-29)16-24(2,34)20(15-35-25)31-11-7-21(26)28-23(31)33/h3-7,11,20,34H,8-10,12-16H2,1-2H3,(H2,26,28,33)/t20-,24-/m1/s1
InChIKeyHJGAEALRRVGUJW-HYBUGGRVSA-N
MW480.57 g/mol
LogP1.65
Rot. Bonds4

About 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one

4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one (PubChem CID 110163351) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
PubChem CID110163351
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
SMILESCc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2
InChIInChI=1S/C25H32N6O4/c1-17-27-18-5-3-4-6-19(18)30(17)12-8-22(32)29-13-9-25(10-14-29)16-24(2,34)20(15-35-25)31-11-7-21(26)28-23(31)33/h3-7,11,20,34H,8-10,12-16H2,1-2H3,(H2,26,28,33)/t20-,24-/m1/s1
InChIKeyHJGAEALRRVGUJW-HYBUGGRVSA-N
XLogP1.65
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one with MolForge

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Related Compounds

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
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
1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one
CID 110163539
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-propylbenzimidazol-1-yl)ethanone
CID 110162961
(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
CID 124975914
1-[(10S,11R)-11-(6-aminopurin-9-yl)-10-hydroxy-10-methyl-8-oxa-3-azaspiro[5.6]dodecan-3-yl]-4-(2-methylbenzimidazol-1-yl)butan-1-one
CID 110164018
1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163601
7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110163470
1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 56907377
1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one
CID 110163271
1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 70726711
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one (CID 110163351) is 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one is Cc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2.
What is the InChIKey of 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one?
The InChIKey is HJGAEALRRVGUJW-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-17-27-18-5-3-4-6-19(18)30(17)12-8-22(32)29-13-9-25(10-14-29)16-24(2,34)20(15-35-25)31-11-7-21(26)28-23(31)33/h3-7,11,20,34H,8-10,12-16H2,1-2H3,(H2,26,28,33)/t20-,24-/m1/s1.
What are the key properties of 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one?
4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one has a molecular weight of 480.57 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 110163351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).