N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide

C25H33N3O3S — CID 166401822

IUPACN-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide
SMILESCCOC1CC(N(C)S(=O)(=O)c2ccc(N3CCc4cccc(C)c4C3)nc2)C12CCC2
InChIInChI=1S/C25H33N3O3S/c1-4-31-23-15-22(25(23)12-6-13-25)27(3)32(29,30)20-9-10-24(26-16-20)28-14-11-19-8-5-7-18(2)21(19)17-28/h5,7-10,16,22-23H,4,6,11-15,17H2,1-3H3
InChIKeyFWRQCIMKDAAWOM-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.92
Rot. Bonds6

About N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide

N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide (PubChem CID 166401822) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide
PubChem CID166401822
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide
SMILESCCOC1CC(N(C)S(=O)(=O)c2ccc(N3CCc4cccc(C)c4C3)nc2)C12CCC2
InChIInChI=1S/C25H33N3O3S/c1-4-31-23-15-22(25(23)12-6-13-25)27(3)32(29,30)20-9-10-24(26-16-20)28-14-11-19-8-5-7-18(2)21(19)17-28/h5,7-10,16,22-23H,4,6,11-15,17H2,1-3H3
InChIKeyFWRQCIMKDAAWOM-UHFFFAOYSA-N
XLogP3.92
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide?
The IUPAC name of N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide (CID 166401822) is N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide is CCOC1CC(N(C)S(=O)(=O)c2ccc(N3CCc4cccc(C)c4C3)nc2)C12CCC2.
What is the InChIKey of N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide?
The InChIKey is FWRQCIMKDAAWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-31-23-15-22(25(23)12-6-13-25)27(3)32(29,30)20-9-10-24(26-16-20)28-14-11-19-8-5-7-18(2)21(19)17-28/h5,7-10,16,22-23H,4,6,11-15,17H2,1-3H3.
What are the key properties of N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide?
N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide has a molecular weight of 455.62 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-6-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 166401822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).