formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H34N2O6 — CID 171707275

IUPACformic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOCc1cc(CN2C[C@H]3C[C@@H](C2)[C@H](CO)N2C(=O)CCC[C@@H]32)ccc1OC.O=CO
InChIInChI=1S/C22H32N2O4.CH2O2/c1-27-14-18-8-15(6-7-21(18)28-2)10-23-11-16-9-17(12-23)20(13-25)24-19(16)4-3-5-22(24)26;2-1-3/h6-8,16-17,19-20,25H,3-5,9-14H2,1-2H3;1H,(H,2,3)/t16-,17+,19+,20+;/m1./s1
InChIKeySJWWRJYKHRIDIS-LRSPBMBHSA-N
MW434.53 g/mol
LogP1.74
Rot. Bonds6

About formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171707275) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Nameformic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171707275
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Nameformic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOCc1cc(CN2C[C@H]3C[C@@H](C2)[C@H](CO)N2C(=O)CCC[C@@H]32)ccc1OC.O=CO
InChIInChI=1S/C22H32N2O4.CH2O2/c1-27-14-18-8-15(6-7-21(18)28-2)10-23-11-16-9-17(12-23)20(13-25)24-19(16)4-3-5-22(24)26;2-1-3/h6-8,16-17,19-20,25H,3-5,9-14H2,1-2H3;1H,(H,2,3)/t16-,17+,19+,20+;/m1./s1
InChIKeySJWWRJYKHRIDIS-LRSPBMBHSA-N
XLogP1.74
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

formic acid;2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 166599429
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
(1R,2S,8S,9S)-11-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307952
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165428656
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688316
N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169422365
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171707373
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171322005
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3-fluoro-4-methoxyphenyl)-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 25376846

Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171707275) is formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COCc1cc(CN2C[C@H]3C[C@@H](C2)[C@H](CO)N2C(=O)CCC[C@@H]32)ccc1OC.O=CO.
What is the InChIKey of formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is SJWWRJYKHRIDIS-LRSPBMBHSA-N. The full InChI is InChI=1S/C22H32N2O4.CH2O2/c1-27-14-18-8-15(6-7-21(18)28-2)10-23-11-16-9-17(12-23)20(13-25)24-19(16)4-3-5-22(24)26;2-1-3/h6-8,16-17,19-20,25H,3-5,9-14H2,1-2H3;1H,(H,2,3)/t16-,17+,19+,20+;/m1./s1.
What are the key properties of formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 434.53 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171707275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).