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

C25H31N5O6 — CID 110163304

IUPAC1-[(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
SMILESCn1c(COCC(=O)N2CCC3(CC2)C[C@H](n2ccc(=O)[nH]c2=O)[C@@](C)(O)CO3)nc2ccccc21
InChIInChI=1S/C25H31N5O6/c1-24(34)16-36-25(13-19(24)30-10-7-21(31)27-23(30)33)8-11-29(12-9-25)22(32)15-35-14-20-26-17-5-3-4-6-18(17)28(20)2/h3-7,10,19,34H,8-9,11-16H2,1-2H3,(H,27,31,33)/t19-,24-/m0/s1
InChIKeySBCJZOGZWCELBA-CYFREDJKSA-N
MW497.55 g/mol
LogP0.71
Rot. Bonds5

About 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

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 (PubChem CID 110163304) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110163304
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Name1-[(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
SMILESCn1c(COCC(=O)N2CCC3(CC2)C[C@H](n2ccc(=O)[nH]c2=O)[C@@](C)(O)CO3)nc2ccccc21
InChIInChI=1S/C25H31N5O6/c1-24(34)16-36-25(13-19(24)30-10-7-21(31)27-23(30)33)8-11-29(12-9-25)22(32)15-35-14-20-26-17-5-3-4-6-18(17)28(20)2/h3-7,10,19,34H,8-9,11-16H2,1-2H3,(H,27,31,33)/t19-,24-/m0/s1
InChIKeySBCJZOGZWCELBA-CYFREDJKSA-N
XLogP0.71
TPSA131.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(COCC(=O)N2CCC3(CC2)C[C@H](n2ccc(=O)[nH]c2=O)[C@@](C)(O)CO3)nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is SBCJZOGZWCELBA-CYFREDJKSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-24(34)16-36-25(13-19(24)30-10-7-21(31)27-23(30)33)8-11-29(12-9-25)22(32)15-35-14-20-26-17-5-3-4-6-18(17)28(20)2/h3-7,10,19,34H,8-9,11-16H2,1-2H3,(H,27,31,33)/t19-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.55 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110163304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).