2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H27N3O4S — CID 18124354

IUPAC2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCN(CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)Cc1ccco1
InChIInChI=1S/C21H27N3O4S/c1-22(15-18-7-5-13-28-18)16-21(25)24-12-4-6-17-14-19(8-9-20(17)24)29(26,27)23-10-2-3-11-23/h5,7-9,13-14H,2-4,6,10-12,15-16H2,1H3
InChIKeyYLWRWBXVFZPGBM-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.48
Rot. Bonds6

About 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 18124354) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID18124354
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCN(CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)Cc1ccco1
InChIInChI=1S/C21H27N3O4S/c1-22(15-18-7-5-13-28-18)16-21(25)24-12-4-6-17-14-19(8-9-20(17)24)29(26,27)23-10-2-3-11-23/h5,7-9,13-14H,2-4,6,10-12,15-16H2,1H3
InChIKeyYLWRWBXVFZPGBM-UHFFFAOYSA-N
XLogP2.48
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526316
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 134030094
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 22583517
N-(furan-2-ylmethyl)-N-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 27739638
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 18096105
furan-2-yl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17416161
N-methyl-N-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]thiophene-2-carboxamide
CID 55607363
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26466084
1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 92687752
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
2-(2,3-dichlorophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526023

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 18124354) is 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CN(CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)Cc1ccco1.
What is the InChIKey of 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is YLWRWBXVFZPGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-22(15-18-7-5-13-28-18)16-21(25)24-12-4-6-17-14-19(8-9-20(17)24)29(26,27)23-10-2-3-11-23/h5,7-9,13-14H,2-4,6,10-12,15-16H2,1H3.
What are the key properties of 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 417.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-ylmethyl(methyl)amino]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 18124354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).