N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine

C12H18N2O2S — CID 102773526

IUPACN-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
SMILESCS(=O)(=O)CCCNC1CCc2cccnc21
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)9-3-8-13-11-6-5-10-4-2-7-14-12(10)11/h2,4,7,11,13H,3,5-6,8-9H2,1H3
InChIKeyIBRYABGFKQTWJP-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.09
Rot. Bonds5

About N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine

N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine (PubChem CID 102773526) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
PubChem CID102773526
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
SMILESCS(=O)(=O)CCCNC1CCc2cccnc21
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)9-3-8-13-11-6-5-10-4-2-7-14-12(10)11/h2,4,7,11,13H,3,5-6,8-9H2,1H3
InChIKeyIBRYABGFKQTWJP-UHFFFAOYSA-N
XLogP1.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine?
The IUPAC name of N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine (CID 102773526) is N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine?
The canonical SMILES for N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine is CS(=O)(=O)CCCNC1CCc2cccnc21.
What is the InChIKey of N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine?
The InChIKey is IBRYABGFKQTWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(15,16)9-3-8-13-11-6-5-10-4-2-7-14-12(10)11/h2,4,7,11,13H,3,5-6,8-9H2,1H3.
What are the key properties of N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine?
N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine has a molecular weight of 254.35 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine is sourced from PubChem (CID 102773526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).