formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one

C21H31N3O5 — CID 171709844

IUPACformic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CO)N2CCCC[C@@H]32)c(=O)n1C.O=CO
InChIInChI=1S/C20H29N3O3.CH2O2/c1-13-6-7-16(19(25)21(13)2)20(26)22-10-14-9-15(11-22)18(12-24)23-8-4-3-5-17(14)23;2-1-3/h6-7,14-15,17-18,24H,3-5,8-12H2,1-2H3;1H,(H,2,3)/t14-,15+,17+,18+;/m1./s1
InChIKeyBZFACPKDDSTUSV-HSHNCMGUSA-N
MW405.50 g/mol
LogP0.70
Rot. Bonds2

About formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one

formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one (PubChem CID 171709844) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Nameformic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one
PubChem CID171709844
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nameformic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CO)N2CCCC[C@@H]32)c(=O)n1C.O=CO
InChIInChI=1S/C20H29N3O3.CH2O2/c1-13-6-7-16(19(25)21(13)2)20(26)22-10-14-9-15(11-22)18(12-24)23-8-4-3-5-17(14)23;2-1-3/h6-7,14-15,17-18,24H,3-5,8-12H2,1-2H3;1H,(H,2,3)/t14-,15+,17+,18+;/m1./s1
InChIKeyBZFACPKDDSTUSV-HSHNCMGUSA-N
XLogP0.70
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one?
The IUPAC name of formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one (CID 171709844) is formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one.
What is the SMILES notation for formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one?
The canonical SMILES for formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one is Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CO)N2CCCC[C@@H]32)c(=O)n1C.O=CO.
What is the InChIKey of formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one?
The InChIKey is BZFACPKDDSTUSV-HSHNCMGUSA-N. The full InChI is InChI=1S/C20H29N3O3.CH2O2/c1-13-6-7-16(19(25)21(13)2)20(26)22-10-14-9-15(11-22)18(12-24)23-8-4-3-5-17(14)23;2-1-3/h6-7,14-15,17-18,24H,3-5,8-12H2,1-2H3;1H,(H,2,3)/t14-,15+,17+,18+;/m1./s1.
What are the key properties of formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one?
formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one has a molecular weight of 405.50 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 171709844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).