1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione

C24H31N5O5 — CID 110163054

IUPAC1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCCn1c(CCC(=O)N2C[C@H](O)C[C@](C)(O)[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)nc2ccccc21
InChIInChI=1S/C24H31N5O5/c1-4-28-18-8-6-5-7-17(18)25-20(28)9-10-21(31)27-13-16(30)11-24(3,34)19(14-27)29-12-15(2)22(32)26-23(29)33/h5-8,12,16,19,30,34H,4,9-11,13-14H2,1-3H3,(H,26,32,33)/t16-,19+,24+/m1/s1
InChIKeyCRDJROOSHNOJMM-MTJJIEKYSA-N
MW469.54 g/mol
LogP0.73
Rot. Bonds5

About 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 110163054) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID110163054
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCCn1c(CCC(=O)N2C[C@H](O)C[C@](C)(O)[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)nc2ccccc21
InChIInChI=1S/C24H31N5O5/c1-4-28-18-8-6-5-7-17(18)25-20(28)9-10-21(31)27-13-16(30)11-24(3,34)19(14-27)29-12-15(2)22(32)26-23(29)33/h5-8,12,16,19,30,34H,4,9-11,13-14H2,1-3H3,(H,26,32,33)/t16-,19+,24+/m1/s1
InChIKeyCRDJROOSHNOJMM-MTJJIEKYSA-N
XLogP0.73
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163048
1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163042
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-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 155989804
7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110163486
7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162975
1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 110160389
1-(2,2-dimethylcyclopropyl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 107003948
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
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751289
1-[(1-ethylbenzimidazol-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-ol
CID 106663718
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-1-hydroxycyclopentane-1-carboxamide
CID 110909164

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione (CID 110163054) is 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione is CCn1c(CCC(=O)N2C[C@H](O)C[C@](C)(O)[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)nc2ccccc21.
What is the InChIKey of 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CRDJROOSHNOJMM-MTJJIEKYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-4-28-18-8-6-5-7-17(18)25-20(28)9-10-21(31)27-13-16(30)11-24(3,34)19(14-27)29-12-15(2)22(32)26-23(29)33/h5-8,12,16,19,30,34H,4,9-11,13-14H2,1-3H3,(H,26,32,33)/t16-,19+,24+/m1/s1.
What are the key properties of 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 469.54 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110163054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).