N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C27H39N3O4S — CID 58116413

IUPACN-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc3c(c2)CCN(CCN(C)C)C3)c(C)c1
InChIInChI=1S/C27H39N3O4S/c1-20-15-26(34-6)16-21(2)27(20)35(32,33)29(5)11-10-25(31)18-22-7-8-24-19-30(14-13-28(3)4)12-9-23(24)17-22/h7-8,15-17H,9-14,18-19H2,1-6H3
InChIKeyRXZSASYQFMXSDB-UHFFFAOYSA-N
MW501.69 g/mol
LogP3.05
Rot. Bonds11

About N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 58116413) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID58116413
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC NameN-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc3c(c2)CCN(CCN(C)C)C3)c(C)c1
InChIInChI=1S/C27H39N3O4S/c1-20-15-26(34-6)16-21(2)27(20)35(32,33)29(5)11-10-25(31)18-22-7-8-24-19-30(14-13-28(3)4)12-9-23(24)17-22/h7-8,15-17H,9-14,18-19H2,1-6H3
InChIKeyRXZSASYQFMXSDB-UHFFFAOYSA-N
XLogP3.05
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 58116413) is N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc3c(c2)CCN(CCN(C)C)C3)c(C)c1.
What is the InChIKey of N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is RXZSASYQFMXSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-20-15-26(34-6)16-21(2)27(20)35(32,33)29(5)11-10-25(31)18-22-7-8-24-19-30(14-13-28(3)4)12-9-23(24)17-22/h7-8,15-17H,9-14,18-19H2,1-6H3.
What are the key properties of N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 501.69 g/mol, XLogP of 3.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 58116413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).