ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline

C55H56N6O5 — CID 142024425

IUPACethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline
SMILESCC.CCC.Cc1oc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1C(=O)O.c1cc(CC2CCc3ccc(OCc4ccc5ccccc5n4)cc3C2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C28H25N5O.C22H17NO4.C3H8.C2H6/c1-2-7-27-22(5-1)10-12-25(29-27)18-34-26-13-11-21-9-8-20(16-24(21)17-26)14-19-4-3-6-23(15-19)28-30-32-33-31-28;1-14-19(22(24)25)12-21(27-14)16-7-10-18(11-8-16)26-13-17-9-6-15-4-2-3-5-20(15)23-17;1-3-2;1-2/h1-7,10-13,15,17,20H,8-9,14,16,18H2,(H,30,31,32,33);2-12H,13H2,1H3,(H,24,25);3H2,1-2H3;1-2H3
InChIKeyDXISGZPDBBFVDO-UHFFFAOYSA-N
MW881.09 g/mol
LogP12.86
Rot. Bonds11

About ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline

ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline (PubChem CID 142024425) has the molecular formula C55H56N6O5 and a molecular weight of 881.09 g/mol. Its IUPAC name is ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline.

Molecular Properties

Compound Nameethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline
PubChem CID142024425
Molecular FormulaC55H56N6O5
Molecular Weight881.09 g/mol
Exact Mass880.43
IUPAC Nameethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline
SMILESCC.CCC.Cc1oc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1C(=O)O.c1cc(CC2CCc3ccc(OCc4ccc5ccccc5n4)cc3C2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C28H25N5O.C22H17NO4.C3H8.C2H6/c1-2-7-27-22(5-1)10-12-25(29-27)18-34-26-13-11-21-9-8-20(16-24(21)17-26)14-19-4-3-6-23(15-19)28-30-32-33-31-28;1-14-19(22(24)25)12-21(27-14)16-7-10-18(11-8-16)26-13-17-9-6-15-4-2-3-5-20(15)23-17;1-3-2;1-2/h1-7,10-13,15,17,20H,8-9,14,16,18H2,(H,30,31,32,33);2-12H,13H2,1H3,(H,24,25);3H2,1-2H3;1-2H3
InChIKeyDXISGZPDBBFVDO-UHFFFAOYSA-N
XLogP12.86
TPSA149.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline with MolForge

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Related Compounds

7-[3-(Quinolin-2-ylmethoxy)-benzyloxy]-2-(1H-tetrazol-5-yl)-chroman-4-one
CID 15675874
7-[3-(Quinolin-2-ylmethoxy)-benzyloxy]-2-(1H-tetrazol-5-yl)-chromen-4-one
CID 10050711
2-Propyl-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]oxy]-4-quinolinecarboxylic acid
CID 9804423
2-ethyl-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]-oxy]-4-quinolinecarboxylic acid
CID 9846347
2-Cyclopropyl-6-methoxy-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-yloxy]-quinoline-4-carboxylic acid
CID 23298208
2-Cyclopropyl-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-yloxy]-quinoline-4,5-dicarboxylic acid
CID 23298215
2-Methyl-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-yloxy]-quinoline-4-carboxylic acid
CID 23298216
7-(quinolin-2-ylmethoxy)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10276409
methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate
CID 14995103
methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]-5-(2H-tetrazol-5-ylmethyl)benzoate
CID 14995104
methyl 2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate
CID 19991555
methyl 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-5-(2H-tetrazol-5-ylmethyl)benzoate
CID 19991571

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline?
The IUPAC name of ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline (CID 142024425) is ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline.
What is the SMILES notation for ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline?
The canonical SMILES for ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline is CC.CCC.Cc1oc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1C(=O)O.c1cc(CC2CCc3ccc(OCc4ccc5ccccc5n4)cc3C2)cc(-c2nn[nH]n2)c1.
What is the InChIKey of ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline?
The InChIKey is DXISGZPDBBFVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O.C22H17NO4.C3H8.C2H6/c1-2-7-27-22(5-1)10-12-25(29-27)18-34-26-13-11-21-9-8-20(16-24(21)17-26)14-19-4-3-6-23(15-19)28-30-32-33-31-28;1-14-19(22(24)25)12-21(27-14)16-7-10-18(11-8-16)26-13-17-9-6-15-4-2-3-5-20(15)23-17;1-3-2;1-2/h1-7,10-13,15,17,20H,8-9,14,16,18H2,(H,30,31,32,33);2-12H,13H2,1H3,(H,24,25);3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline?
ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline has a molecular weight of 881.09 g/mol, XLogP of 12.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-carboxylic acid;propane;2-[[7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]quinoline is sourced from PubChem (CID 142024425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).