formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione

C21H27N5O6 — CID 171707886

IUPACformic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=C(CCc1cccnc1)N1C[C@@H]2COC[C@H](C1)N(Cc1cc(=O)[nH]c(=O)[nH]1)C2.O=CO
InChIInChI=1S/C20H25N5O4.CH2O2/c26-18-6-16(22-20(28)23-18)10-24-8-15-9-25(11-17(24)13-29-12-15)19(27)4-3-14-2-1-5-21-7-14;2-1-3/h1-2,5-7,15,17H,3-4,8-13H2,(H2,22,23,26,28);1H,(H,2,3)/t15-,17+;/m1./s1
InChIKeyUVEGTZAWGKPMFJ-KALLACGZSA-N
MW445.48 g/mol
LogP-0.55
Rot. Bonds5

About formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione

formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 171707886) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameformic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID171707886
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Nameformic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=C(CCc1cccnc1)N1C[C@@H]2COC[C@H](C1)N(Cc1cc(=O)[nH]c(=O)[nH]1)C2.O=CO
InChIInChI=1S/C20H25N5O4.CH2O2/c26-18-6-16(22-20(28)23-18)10-24-8-15-9-25(11-17(24)13-29-12-15)19(27)4-3-14-2-1-5-21-7-14;2-1-3/h1-2,5-7,15,17H,3-4,8-13H2,(H2,22,23,26,28);1H,(H,2,3)/t15-,17+;/m1./s1
InChIKeyUVEGTZAWGKPMFJ-KALLACGZSA-N
XLogP-0.55
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
3-pyridin-3-yl-1-[(1S,5S)-6-(1H-pyrrol-2-ylmethyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]propan-1-one
CID 98821569
1-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 97402113
3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 171321497
3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 154916339
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135087455
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
2-[(3S)-4-(3-pyridin-3-ylpropanoyl)morpholin-3-yl]acetic acid
CID 99625562
(5-hydroxy-3-pyridinyl)-[(1S,5R)-9-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 137338698
1-[(3S)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]pyrrolidin-2-one
CID 99116117
1-(2-pyrazin-2-ylmorpholin-4-yl)-3-pyridin-3-ylpropan-1-one
CID 127246248
1,1-dimethyl-3-[4-propan-2-yl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]urea
CID 156606497

Frequently Asked Questions

What is the IUPAC name of formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione (CID 171707886) is formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione is O=C(CCc1cccnc1)N1C[C@@H]2COC[C@H](C1)N(Cc1cc(=O)[nH]c(=O)[nH]1)C2.O=CO.
What is the InChIKey of formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is UVEGTZAWGKPMFJ-KALLACGZSA-N. The full InChI is InChI=1S/C20H25N5O4.CH2O2/c26-18-6-16(22-20(28)23-18)10-24-8-15-9-25(11-17(24)13-29-12-15)19(27)4-3-14-2-1-5-21-7-14;2-1-3/h1-2,5-7,15,17H,3-4,8-13H2,(H2,22,23,26,28);1H,(H,2,3)/t15-,17+;/m1./s1.
What are the key properties of formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione?
formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 445.48 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-[[(1S,5R)-7-(3-pyridin-3-ylpropanoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 171707886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).