ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide

C52H47N7O4 — CID 155779094

IUPACethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide
SMILESCC.O=C(NCc1ccc2ncccc2c1)c1cccc(Oc2ccnc3ccccc23)c1.O=C(NCc1ccn2ccnc2c1)c1cccc(Oc2ccnc3ccccc23)c1.[H][H].[H][H]
InChIInChI=1S/C26H19N3O2.C24H18N4O2.C2H6.2H2/c30-26(29-17-18-10-11-23-19(15-18)6-4-13-27-23)20-5-3-7-21(16-20)31-25-12-14-28-24-9-2-1-8-22(24)25;29-24(27-16-17-9-12-28-13-11-26-23(28)14-17)18-4-3-5-19(15-18)30-22-8-10-25-21-7-2-1-6-20(21)22;1-2;;/h1-16H,17H2,(H,29,30);1-15H,16H2,(H,27,29);1-2H3;2*1H
InChIKeyJHVCNXVMBLGYMC-UHFFFAOYSA-N
MW833.99 g/mol
LogP11.63
Rot. Bonds10

About ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide

ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide (PubChem CID 155779094) has the molecular formula C52H47N7O4 and a molecular weight of 833.99 g/mol. Its IUPAC name is ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide.

Molecular Properties

Compound Nameethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide
PubChem CID155779094
Molecular FormulaC52H47N7O4
Molecular Weight833.99 g/mol
Exact Mass833.37
IUPAC Nameethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide
SMILESCC.O=C(NCc1ccc2ncccc2c1)c1cccc(Oc2ccnc3ccccc23)c1.O=C(NCc1ccn2ccnc2c1)c1cccc(Oc2ccnc3ccccc23)c1.[H][H].[H][H]
InChIInChI=1S/C26H19N3O2.C24H18N4O2.C2H6.2H2/c30-26(29-17-18-10-11-23-19(15-18)6-4-13-27-23)20-5-3-7-21(16-20)31-25-12-14-28-24-9-2-1-8-22(24)25;29-24(27-16-17-9-12-28-13-11-26-23(28)14-17)18-4-3-5-19(15-18)30-22-8-10-25-21-7-2-1-6-20(21)22;1-2;;/h1-16H,17H2,(H,29,30);1-15H,16H2,(H,27,29);1-2H3;2*1H
InChIKeyJHVCNXVMBLGYMC-UHFFFAOYSA-N
XLogP11.63
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.99
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(4-Methylpiperazin-1-yl)-[3-[6-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanone
CID 46948375
N-imidazo[1,2-a]pyridin-6-yl-N-methyl-4-(quinolin-2-ylmethoxy)benzamide
CID 56596176
US10040805, Example 3
CID 121455013
US10040805, Example 14
CID 121461265
4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-2-methoxy-N-methylbenzamide
CID 122179441
Quinoline-6-carboxylic acid trans-(4-{2-[4-(2,3-dihydro-furo[3,2-c]pyridin-4-yl)-piperazin-1-yl]-ethyl}-cyclohexyl)-amide
CID 54771972
N-(2,6-difluorophenyl)-3-{3-[2-({2-(methyloxy)-4-[3-(1-piperidinyl)-propyl]phenyl}amino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl}benzamide
CID 59452597
N-(2,6-difluorophenyl)-3-[3-(2-{[2-(ethyloxy)-4-(1-propyl-4-piperidinyl)phenyl]amino}-4-pyrimidinyl)imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452752
N-(2,6-difluorophenyl)-3-[3-(2-{[2-methyl-4-(4-piperidinyloxy)phenyl]-amino}-4-pyrimidinyl)imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452825
N-(2,6-difluorophenyl)-3-{3-[2-({2-methyl-4-[(1-methyl-4-piperidinyl)oxy]phenyl}amino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl}benzamide
CID 59452904
5-(8-Morpholino-2-((quinolin-2-yloxy)methyl)imidazo[1,2-a]pyrazin-5-yl)picolinamide
CID 86345856
US10040805, Example 12
CID 121461266

Frequently Asked Questions

What is the IUPAC name of ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide?
The IUPAC name of ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide (CID 155779094) is ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide.
What is the SMILES notation for ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide?
The canonical SMILES for ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide is CC.O=C(NCc1ccc2ncccc2c1)c1cccc(Oc2ccnc3ccccc23)c1.O=C(NCc1ccn2ccnc2c1)c1cccc(Oc2ccnc3ccccc23)c1.[H][H].[H][H].
What is the InChIKey of ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide?
The InChIKey is JHVCNXVMBLGYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2.C24H18N4O2.C2H6.2H2/c30-26(29-17-18-10-11-23-19(15-18)6-4-13-27-23)20-5-3-7-21(16-20)31-25-12-14-28-24-9-2-1-8-22(24)25;29-24(27-16-17-9-12-28-13-11-26-23(28)14-17)18-4-3-5-19(15-18)30-22-8-10-25-21-7-2-1-6-20(21)22;1-2;;/h1-16H,17H2,(H,29,30);1-15H,16H2,(H,27,29);1-2H3;2*1H.
What are the key properties of ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide?
ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide has a molecular weight of 833.99 g/mol, XLogP of 11.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(imidazo[1,2-a]pyridin-7-ylmethyl)-3-quinolin-4-yloxybenzamide;molecular hydrogen;N-(quinolin-6-ylmethyl)-3-quinolin-4-yloxybenzamide is sourced from PubChem (CID 155779094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).