formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane

C23H37N3O4S — CID 171316614

IUPACformic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccc(S(C)(=O)=O)cn3)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C22H35N3O2S.CH2O2/c1-16(2)7-9-21-18-12-17(20-6-4-5-11-25(20)21)14-24(15-18)22-10-8-19(13-23-22)28(3,26)27;2-1-3/h8,10,13,16-18,20-21H,4-7,9,11-12,14-15H2,1-3H3;1H,(H,2,3)/t17-,18+,20+,21+;/m1./s1
InChIKeyIZULHXGRPFDJGO-LIJKWCKLSA-N
MW451.63 g/mol
LogP3.30
Rot. Bonds5

About formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane

formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 171316614) has the molecular formula C23H37N3O4S and a molecular weight of 451.63 g/mol. Its IUPAC name is formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Nameformic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID171316614
Molecular FormulaC23H37N3O4S
Molecular Weight451.63 g/mol
Exact Mass451.25
IUPAC Nameformic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccc(S(C)(=O)=O)cn3)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C22H35N3O2S.CH2O2/c1-16(2)7-9-21-18-12-17(20-6-4-5-11-25(20)21)14-24(15-18)22-10-8-19(13-23-22)28(3,26)27;2-1-3/h8,10,13,16-18,20-21H,4-7,9,11-12,14-15H2,1-3H3;1H,(H,2,3)/t17-,18+,20+,21+;/m1./s1
InChIKeyIZULHXGRPFDJGO-LIJKWCKLSA-N
XLogP3.30
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane with MolForge

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Related Compounds

(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 165418030
formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 166598317
formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 166598185
[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 163312935
formic acid;8-(5-methylsulfonyl-2-pyridinyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172896933
(3R)-1-[5-(3-methylbutylsulfamoyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 95327429
1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 122064558
2-[1-(5-methylsulfonyl-2-pyridinyl)piperidin-4-yl]pyrimidine
CID 154787039
(1S,2S,6R,7R)-4-[5-(methylsulfonylmethyl)-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]decane
CID 56876883
(3R)-1-[5-[di(propan-2-yl)sulfamoyl]-2-pyridinyl]piperidine-3-carboxamide
CID 51969113
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane
CID 133395006
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-sulfonic acid
CID 87659829

Frequently Asked Questions

What is the IUPAC name of formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 171316614) is formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane is CC(C)CC[C@H]1[C@H]2C[C@H](CN(c3ccc(S(C)(=O)=O)cn3)C2)[C@@H]2CCCCN21.O=CO.
What is the InChIKey of formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is IZULHXGRPFDJGO-LIJKWCKLSA-N. The full InChI is InChI=1S/C22H35N3O2S.CH2O2/c1-16(2)7-9-21-18-12-17(20-6-4-5-11-25(20)21)14-24(15-18)22-10-8-19(13-23-22)28(3,26)27;2-1-3/h8,10,13,16-18,20-21H,4-7,9,11-12,14-15H2,1-3H3;1H,(H,2,3)/t17-,18+,20+,21+;/m1./s1.
What are the key properties of formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 451.63 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 171316614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).