3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide

C52H54N6O6 — CID 159942309

IUPAC3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CCC(N4CCOCC4)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1
InChIInChI=1S/C30H34N4O3.C22H20N2O3/c1-21-3-7-24(8-4-21)25-15-26(29(35)32-19-23-6-5-22(2)31-18-23)17-27(16-25)30(36)34-10-9-28(20-34)33-11-13-37-14-12-33;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h3-8,15-18,28H,9-14,19-20H2,1-2H3,(H,32,35);3-12H,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOBAPBFSWEUEDTP-UHFFFAOYSA-N
MW859.04 g/mol
LogP7.84
Rot. Bonds11

About 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide

3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide (PubChem CID 159942309) has the molecular formula C52H54N6O6 and a molecular weight of 859.04 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide
PubChem CID159942309
Molecular FormulaC52H54N6O6
Molecular Weight859.04 g/mol
Exact Mass858.41
IUPAC Name3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CCC(N4CCOCC4)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1
InChIInChI=1S/C30H34N4O3.C22H20N2O3/c1-21-3-7-24(8-4-21)25-15-26(29(35)32-19-23-6-5-22(2)31-18-23)17-27(16-25)30(36)34-10-9-28(20-34)33-11-13-37-14-12-33;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h3-8,15-18,28H,9-14,19-20H2,1-2H3,(H,32,35);3-12H,13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOBAPBFSWEUEDTP-UHFFFAOYSA-N
XLogP7.84
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.04
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
CID 166140213
4-{(2R,4S)-1-(3,5-Dimethyl-benzoyl)-4-[(quinolin-4-ylmethyl)-amino]-piperidin-2-ylmethyl}-benzoic acid
CID 44333527
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998794
[3-Amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319234
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-[methyl(2-pyridin-2-ylethyl)carbamoyl]benzoate
CID 69495650
3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 123451946
1-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]-hydroxymethyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
CID 132126897
3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide
CID 157648668
bis(tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate);3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 158043333
3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 158824729
tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
CID 159284030

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide?
The IUPAC name of 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide (CID 159942309) is 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CCC(N4CCOCC4)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)NCc3ccc(C)nc3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide?
The InChIKey is OBAPBFSWEUEDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3.C22H20N2O3/c1-21-3-7-24(8-4-21)25-15-26(29(35)32-19-23-6-5-22(2)31-18-23)17-27(16-25)30(36)34-10-9-28(20-34)33-11-13-37-14-12-33;1-14-3-7-17(8-4-14)18-9-19(11-20(10-18)22(26)27)21(25)24-13-16-6-5-15(2)23-12-16/h3-8,15-18,28H,9-14,19-20H2,1-2H3,(H,32,35);3-12H,13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide?
3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide has a molecular weight of 859.04 g/mol, XLogP of 7.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(3-morpholin-4-ylpyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 159942309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).