5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)

C32H34N4O6S2 — CID 158751340

IUPAC5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.c1cc2cc(-c3cncc(N4C[C@@H]5CN[C@@H]5C4)c3)ccc2[nH]1
InChIInChI=1S/C18H18N4.2C7H8O3S/c1-2-17-13(3-4-20-17)5-12(1)14-6-16(9-19-7-14)22-10-15-8-21-18(15)11-22;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-7,9,15,18,20-21H,8,10-11H2;2*2-5H,1H3,(H,8,9,10)/t15-,18+;;/m0../s1
InChIKeyINNDOFVRHKGZMU-AOTNPOKMSA-N
MW634.78 g/mol
LogP5.12
Rot. Bonds4

About 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)

5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid) (PubChem CID 158751340) has the molecular formula C32H34N4O6S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)
PubChem CID158751340
Molecular FormulaC32H34N4O6S2
Molecular Weight634.78 g/mol
Exact Mass634.19
IUPAC Name5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.c1cc2cc(-c3cncc(N4C[C@@H]5CN[C@@H]5C4)c3)ccc2[nH]1
InChIInChI=1S/C18H18N4.2C7H8O3S/c1-2-17-13(3-4-20-17)5-12(1)14-6-16(9-19-7-14)22-10-15-8-21-18(15)11-22;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-7,9,15,18,20-21H,8,10-11H2;2*2-5H,1H3,(H,8,9,10)/t15-,18+;;/m0../s1
InChIKeyINNDOFVRHKGZMU-AOTNPOKMSA-N
XLogP5.12
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid) with MolForge

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Related Compounds

6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 68915414
5-[5-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 68917956
2-(1H-indol-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole;bis(4-methylbenzenesulfonic acid)
CID 87200098
(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane;4-methylbenzenesulfonic acid
CID 87768769
4-methylbenzenesulfonic acid;2-methyl-5-[6-(3-nitrophenyl)-3-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 56661136
(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
CID 23636265
4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine
CID 19087630
6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)
CID 87621913
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
4-methylbenzenesulfonic acid
CID 157221593
1H-indole-6-sulfonic acid;hydrochloride
CID 174816871

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid) (CID 158751340) is 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.c1cc2cc(-c3cncc(N4C[C@@H]5CN[C@@H]5C4)c3)ccc2[nH]1.
What is the InChIKey of 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)?
The InChIKey is INNDOFVRHKGZMU-AOTNPOKMSA-N. The full InChI is InChI=1S/C18H18N4.2C7H8O3S/c1-2-17-13(3-4-20-17)5-12(1)14-6-16(9-19-7-14)22-10-15-8-21-18(15)11-22;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-7,9,15,18,20-21H,8,10-11H2;2*2-5H,1H3,(H,8,9,10)/t15-,18+;;/m0../s1.
What are the key properties of 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid)?
5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid) has a molecular weight of 634.78 g/mol, XLogP of 5.12, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 158751340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).