ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium

C37H40N3O4+ — CID 177361322

IUPACethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium
SMILESC=[N+](C)c1ccccc1COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc2[nH]ccc12.CC
InChIInChI=1S/C35H33N3O4.C2H6/c1-21-32(35(40)42-20-22-10-5-7-14-29(22)38(2)3)33(26-12-9-13-27-25(26)16-17-36-27)34-28(37-21)18-23(19-30(34)39)24-11-6-8-15-31(24)41-4;1-2/h5-17,23,33,36H,2,18-20H2,1,3-4H3;1-2H3/p+1/t23-,33-;/m1./s1
InChIKeyQXNXRTKJBGNMBG-MVDHUXICSA-O
MW590.74 g/mol
LogP7.28
Rot. Bonds7

About ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium

ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium (PubChem CID 177361322) has the molecular formula C37H40N3O4+ and a molecular weight of 590.74 g/mol. Its IUPAC name is ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium.

Molecular Properties

Compound Nameethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium
PubChem CID177361322
Molecular FormulaC37H40N3O4+
Molecular Weight590.74 g/mol
Exact Mass590.30
IUPAC Nameethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium
SMILESC=[N+](C)c1ccccc1COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc2[nH]ccc12.CC
InChIInChI=1S/C35H33N3O4.C2H6/c1-21-32(35(40)42-20-22-10-5-7-14-29(22)38(2)3)33(26-12-9-13-27-25(26)16-17-36-27)34-28(37-21)18-23(19-30(34)39)24-11-6-8-15-31(24)41-4;1-2/h5-17,23,33,36H,2,18-20H2,1,3-4H3;1-2H3/p+1/t23-,33-;/m1./s1
InChIKeyQXNXRTKJBGNMBG-MVDHUXICSA-O
XLogP7.28
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium with MolForge

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Related Compounds

[(3S)-1-methylpyrrolidin-3-yl] (4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361192
methyl 4-(6-fluoro-1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361335
cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361334
ethane;formaldehyde;(7R)-3-[[3-(hydroxymethyl)phenyl]methoxymethyl]-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one;molecular hydrogen;hydrate
CID 177361223
propan-2-yl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5188209
propyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5162230
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4217850
ethyl 4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23745750
cyclopentyl (4R,7S)-4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073789
methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325369
ethane;[(2E)-2-methylpenta-2,4-dienyl] (4R,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2,4-dimethyl-5-oxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 177361295
butyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489357

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium?
The IUPAC name of ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium (CID 177361322) is ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium.
What is the SMILES notation for ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium?
The canonical SMILES for ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium is C=[N+](C)c1ccccc1COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc2[nH]ccc12.CC.
What is the InChIKey of ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium?
The InChIKey is QXNXRTKJBGNMBG-MVDHUXICSA-O. The full InChI is InChI=1S/C35H33N3O4.C2H6/c1-21-32(35(40)42-20-22-10-5-7-14-29(22)38(2)3)33(26-12-9-13-27-25(26)16-17-36-27)34-28(37-21)18-23(19-30(34)39)24-11-6-8-15-31(24)41-4;1-2/h5-17,23,33,36H,2,18-20H2,1,3-4H3;1-2H3/p+1/t23-,33-;/m1./s1.
What are the key properties of ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium?
ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium has a molecular weight of 590.74 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[[(4S,7R)-4-(1H-indol-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl]oxymethyl]phenyl]-methyl-methylideneazanium is sourced from PubChem (CID 177361322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).