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

C20H29N3O3 — CID 169413025

IUPAC3-[(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
InChIInChI=1S/C20H29N3O3/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/h6-7,14-15,17-18,24H,3-5,8-12H2,1-2H3/t14-,15+,17+,18+/m1/s1
InChIKeyHQQHBYQJVLTBDU-FZCLSBEQSA-N
MW359.47 g/mol
LogP1.00
Rot. Bonds2

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

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 169413025) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 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 Name3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one
PubChem CID169413025
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-[(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
InChIInChI=1S/C20H29N3O3/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/h6-7,14-15,17-18,24H,3-5,8-12H2,1-2H3/t14-,15+,17+,18+/m1/s1
InChIKeyHQQHBYQJVLTBDU-FZCLSBEQSA-N
XLogP1.00
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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 3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one (CID 169413025) is 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 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 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.
What is the InChIKey of 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 HQQHBYQJVLTBDU-FZCLSBEQSA-N. The full InChI is InChI=1S/C20H29N3O3/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/h6-7,14-15,17-18,24H,3-5,8-12H2,1-2H3/t14-,15+,17+,18+/m1/s1.
What are the key properties of 3-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1,6-dimethylpyridin-2-one?
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 359.47 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 169413025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).