N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide

C19H21N5O3S — CID 126797769

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide
SMILESCCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccnc3c2ncn3C)C1
InChIInChI=1S/C19H21N5O3S/c1-3-28(26,27)24-10-8-14-13(11-24)5-4-6-16(14)22-19(25)15-7-9-20-18-17(15)21-12-23(18)2/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,22,25)
InChIKeyICQPDJCXTOBKOS-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.93
Rot. Bonds4

About N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide (PubChem CID 126797769) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide
PubChem CID126797769
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide
SMILESCCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccnc3c2ncn3C)C1
InChIInChI=1S/C19H21N5O3S/c1-3-28(26,27)24-10-8-14-13(11-24)5-4-6-16(14)22-19(25)15-7-9-20-18-17(15)21-12-23(18)2/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,22,25)
InChIKeyICQPDJCXTOBKOS-UHFFFAOYSA-N
XLogP1.93
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide (CID 126797769) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide is CCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccnc3c2ncn3C)C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide?
The InChIKey is ICQPDJCXTOBKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-28(26,27)24-10-8-14-13(11-24)5-4-6-16(14)22-19(25)15-7-9-20-18-17(15)21-12-23(18)2/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,22,25).
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[4,5-b]pyridine-7-carboxamide is sourced from PubChem (CID 126797769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).