(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C23H28N2O5S — CID 55433921

IUPAC(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC
InChIInChI=1S/C23H28N2O5S/c1-3-30-21-11-8-18(16-22(21)29-2)23(26)25-14-6-7-17-15-19(9-10-20(17)25)31(27,28)24-12-4-5-13-24/h8-11,15-16H,3-7,12-14H2,1-2H3
InChIKeySMCYBJOUNSMSNC-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.47
Rot. Bonds6

About (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 55433921) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID55433921
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC
InChIInChI=1S/C23H28N2O5S/c1-3-30-21-11-8-18(16-22(21)29-2)23(26)25-14-6-7-17-15-19(9-10-20(17)25)31(27,28)24-12-4-5-13-24/h8-11,15-16H,3-7,12-14H2,1-2H3
InChIKeySMCYBJOUNSMSNC-UHFFFAOYSA-N
XLogP3.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone with MolForge

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Related Compounds

(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 55916686
methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate
CID 55433839
(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872658
3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile
CID 55759796
(3-methoxyphenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17418564
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
(2-fluoro-4-pyridinyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 52733546
1-methyl-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyridin-2-one
CID 55574428
(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26466057
(3-chlorophenyl)-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17248252
[4-(difluoromethoxy)phenyl]-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17414251

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 55433921) is (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is CCOc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is SMCYBJOUNSMSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-30-21-11-8-18(16-22(21)29-2)23(26)25-14-6-7-17-15-19(9-10-20(17)25)31(27,28)24-12-4-5-13-24/h8-11,15-16H,3-7,12-14H2,1-2H3.
What are the key properties of (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 444.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 55433921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).