2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine

C18H29N3O2S — CID 141217680

IUPAC2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCS(=O)(=O)N1CCc2cc(NCCCC3CCNCC3)ccc2C1
InChIInChI=1S/C18H29N3O2S/c1-24(22,23)21-12-8-16-13-18(5-4-17(16)14-21)20-9-2-3-15-6-10-19-11-7-15/h4-5,13,15,19-20H,2-3,6-12,14H2,1H3
InChIKeyFJWMZAIOBFGSMS-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.20
Rot. Bonds6

About 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine

2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 141217680) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID141217680
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCS(=O)(=O)N1CCc2cc(NCCCC3CCNCC3)ccc2C1
InChIInChI=1S/C18H29N3O2S/c1-24(22,23)21-12-8-16-13-18(5-4-17(16)14-21)20-9-2-3-15-6-10-19-11-7-15/h4-5,13,15,19-20H,2-3,6-12,14H2,1H3
InChIKeyFJWMZAIOBFGSMS-UHFFFAOYSA-N
XLogP2.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
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 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 141217680) is 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine is CS(=O)(=O)N1CCc2cc(NCCCC3CCNCC3)ccc2C1.
What is the InChIKey of 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is FJWMZAIOBFGSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-24(22,23)21-12-8-16-13-18(5-4-17(16)14-21)20-9-2-3-15-6-10-19-11-7-15/h4-5,13,15,19-20H,2-3,6-12,14H2,1H3.
What are the key properties of 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine?
2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 351.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(3-piperidin-4-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 141217680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).