ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide

C26H39N3O4 — CID 144978484

IUPACethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide
SMILESCC.COc1ccc(C)c(CCCN(C)C(C)C2(O)CCc3[nH]c(=O)c(C(N)=O)cc3C2)c1
InChIInChI=1S/C24H33N3O4.C2H6/c1-15-7-8-19(31-4)12-17(15)6-5-11-27(3)16(2)24(30)10-9-21-18(14-24)13-20(22(25)28)23(29)26-21;1-2/h7-8,12-13,16,30H,5-6,9-11,14H2,1-4H3,(H2,25,28)(H,26,29);1-2H3
InChIKeyWENGPYVNGWELJF-UHFFFAOYSA-N
MW457.62 g/mol
LogP2.99
Rot. Bonds8

About ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide

ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide (PubChem CID 144978484) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Nameethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide
PubChem CID144978484
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Nameethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide
SMILESCC.COc1ccc(C)c(CCCN(C)C(C)C2(O)CCc3[nH]c(=O)c(C(N)=O)cc3C2)c1
InChIInChI=1S/C24H33N3O4.C2H6/c1-15-7-8-19(31-4)12-17(15)6-5-11-27(3)16(2)24(30)10-9-21-18(14-24)13-20(22(25)28)23(29)26-21;1-2/h7-8,12-13,16,30H,5-6,9-11,14H2,1-4H3,(H2,25,28)(H,26,29);1-2H3
InChIKeyWENGPYVNGWELJF-UHFFFAOYSA-N
XLogP2.99
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5aS,6R,9aR)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-5,6,7,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 144643650
8-hydroxy-8-[(1R)-1-[3-(5-methoxy-2-methylphenyl)propyl-(4,4,4-trifluorobutyl)amino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 162592862
1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 126490829
N-[2-(3-methoxyphenyl)ethyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 71893668
4-(5-methoxy-2-methylphenyl)butan-1-amine
CID 66581549
methyl 2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)-3-methylbutanoate
CID 115511103
methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate
CID 123796273
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 51596082
7-methoxy-3-[(5-methoxy-2-methylphenyl)methyl]-3-methyl-2,4-dihydro-1H-naphthalene
CID 142144693
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 90231387
N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 51498116
3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582

Frequently Asked Questions

What is the IUPAC name of ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide (CID 144978484) is ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide is CC.COc1ccc(C)c(CCCN(C)C(C)C2(O)CCc3[nH]c(=O)c(C(N)=O)cc3C2)c1.
What is the InChIKey of ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is WENGPYVNGWELJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4.C2H6/c1-15-7-8-19(31-4)12-17(15)6-5-11-27(3)16(2)24(30)10-9-21-18(14-24)13-20(22(25)28)23(29)26-21;1-2/h7-8,12-13,16,30H,5-6,9-11,14H2,1-4H3,(H2,25,28)(H,26,29);1-2H3.
What are the key properties of ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide?
ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-hydroxy-6-[1-[3-(5-methoxy-2-methylphenyl)propyl-methylamino]ethyl]-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 144978484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).