4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine

C24H39N3O3S — CID 87669968

IUPAC4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine
SMILESCON=C(CCCC1CCN(C(C)(C)C)CC1)c1ccc2c(c1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C24H39N3O3S/c1-24(2,3)26-14-11-19(12-15-26)7-6-8-23(25-30-4)21-9-10-22-18-27(31(5,28)29)16-13-20(22)17-21/h9-10,17,19H,6-8,11-16,18H2,1-5H3
InChIKeyLPJIXKCDBNXAST-UHFFFAOYSA-N
MW449.66 g/mol
LogP4.04
Rot. Bonds7

About 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine

4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine (PubChem CID 87669968) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine.

Molecular Properties

Compound Name4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine
PubChem CID87669968
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC Name4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine
SMILESCON=C(CCCC1CCN(C(C)(C)C)CC1)c1ccc2c(c1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C24H39N3O3S/c1-24(2,3)26-14-11-19(12-15-26)7-6-8-23(25-30-4)21-9-10-22-18-27(31(5,28)29)16-13-20(22)17-21/h9-10,17,19H,6-8,11-16,18H2,1-5H3
InChIKeyLPJIXKCDBNXAST-UHFFFAOYSA-N
XLogP4.04
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine?
The IUPAC name of 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine (CID 87669968) is 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine.
What is the SMILES notation for 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine?
The canonical SMILES for 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine is CON=C(CCCC1CCN(C(C)(C)C)CC1)c1ccc2c(c1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine?
The InChIKey is LPJIXKCDBNXAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-24(2,3)26-14-11-19(12-15-26)7-6-8-23(25-30-4)21-9-10-22-18-27(31(5,28)29)16-13-20(22)17-21/h9-10,17,19H,6-8,11-16,18H2,1-5H3.
What are the key properties of 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine?
4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine has a molecular weight of 449.66 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine is sourced from PubChem (CID 87669968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).