methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate

C30H24N4O3 — CID 157189950

IUPACmethyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3)c2c1
InChIInChI=1S/C30H24N4O3/c1-37-30(36)23-6-11-27-26(19-23)28(14-17-32-27)33-24-9-4-22(5-10-24)29(35)34-25-7-2-20(3-8-25)18-21-12-15-31-16-13-21/h2-17,19H,18H2,1H3,(H,32,33)(H,34,35)
InChIKeySWRGHRREBMLZTK-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.00
Rot. Bonds7

About methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate

methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate (PubChem CID 157189950) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
PubChem CID157189950
Molecular FormulaC30H24N4O3
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Namemethyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3)c2c1
InChIInChI=1S/C30H24N4O3/c1-37-30(36)23-6-11-27-26(19-23)28(14-17-32-27)33-24-9-4-22(5-10-24)29(35)34-25-7-2-20(3-8-25)18-21-12-15-31-16-13-21/h2-17,19H,18H2,1H3,(H,32,33)(H,34,35)
InChIKeySWRGHRREBMLZTK-UHFFFAOYSA-N
XLogP6.00
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid
CID 157295084
methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
CID 130249565
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
methyl 4-[[5-[(4-anilinophenyl)carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
CID 170005441
N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide
CID 158257915
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
CID 71659966
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]benzamide
CID 142700397
methyl 1-(4-benzamidoanilino)-6-oxo-5H-benzo[c][1,8]naphthyridine-9-carboxylate
CID 58168157
4-[[6-(dimethylamino)quinolin-4-yl]amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-isocyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 160963427
methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate
CID 176585499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate?
The IUPAC name of methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate (CID 157189950) is methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate is COC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3)c2c1.
What is the InChIKey of methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate?
The InChIKey is SWRGHRREBMLZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c1-37-30(36)23-6-11-27-26(19-23)28(14-17-32-27)33-24-9-4-22(5-10-24)29(35)34-25-7-2-20(3-8-25)18-21-12-15-31-16-13-21/h2-17,19H,18H2,1H3,(H,32,33)(H,34,35).
What are the key properties of methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate?
methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate is sourced from PubChem (CID 157189950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).