6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one

C26H29N3O4S — CID 20859389

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one
SMILESCCn1cc(C(=O)N2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C26H29N3O4S/c1-2-27-18-23(26(31)28-13-6-3-7-14-28)25(30)22-16-21(10-11-24(22)27)34(32,33)29-15-12-19-8-4-5-9-20(19)17-29/h4-5,8-11,16,18H,2-3,6-7,12-15,17H2,1H3
InChIKeyZWGSJGBFDRVBPE-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.39
Rot. Bonds4

About 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one

6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one (PubChem CID 20859389) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one
PubChem CID20859389
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one
SMILESCCn1cc(C(=O)N2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C26H29N3O4S/c1-2-27-18-23(26(31)28-13-6-3-7-14-28)25(30)22-16-21(10-11-24(22)27)34(32,33)29-15-12-19-8-4-5-9-20(19)17-29/h4-5,8-11,16,18H,2-3,6-7,12-15,17H2,1H3
InChIKeyZWGSJGBFDRVBPE-UHFFFAOYSA-N
XLogP3.39
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one (CID 20859389) is 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one is CCn1cc(C(=O)N2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one?
The InChIKey is ZWGSJGBFDRVBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-2-27-18-23(26(31)28-13-6-3-7-14-28)25(30)22-16-21(10-11-24(22)27)34(32,33)29-15-12-19-8-4-5-9-20(19)17-29/h4-5,8-11,16,18H,2-3,6-7,12-15,17H2,1H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one?
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one has a molecular weight of 479.60 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one is sourced from PubChem (CID 20859389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).