[3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate

C48H44N6O5 — CID 123751774

IUPAC[3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCC1(C)Cc2cc(C(=O)OC(=O)c3ccc4c(c3)CC(C)(C)C(c3cccc(NC(=O)c5ccccn5)c3)N4)ccc2NC1c1cccc(NC(=O)c2cccnc2)c1
InChIInChI=1S/C48H44N6O5/c1-47(2)26-34-22-31(16-18-38(34)53-41(47)29-10-7-13-36(24-29)51-43(55)33-12-9-20-49-28-33)45(57)59-46(58)32-17-19-39-35(23-32)27-48(3,4)42(54-39)30-11-8-14-37(25-30)52-44(56)40-15-5-6-21-50-40/h5-25,28,41-42,53-54H,26-27H2,1-4H3,(H,51,55)(H,52,56)
InChIKeyCRTMOQAIKLYZSD-UHFFFAOYSA-N
MW784.92 g/mol
LogP9.45
Rot. Bonds8

About [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate

[3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 123751774) has the molecular formula C48H44N6O5 and a molecular weight of 784.92 g/mol. Its IUPAC name is [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Name[3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID123751774
Molecular FormulaC48H44N6O5
Molecular Weight784.92 g/mol
Exact Mass784.34
IUPAC Name[3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCC1(C)Cc2cc(C(=O)OC(=O)c3ccc4c(c3)CC(C)(C)C(c3cccc(NC(=O)c5ccccn5)c3)N4)ccc2NC1c1cccc(NC(=O)c2cccnc2)c1
InChIInChI=1S/C48H44N6O5/c1-47(2)26-34-22-31(16-18-38(34)53-41(47)29-10-7-13-36(24-29)51-43(55)33-12-9-20-49-28-33)45(57)59-46(58)32-17-19-39-35(23-32)27-48(3,4)42(54-39)30-11-8-14-37(25-30)52-44(56)40-15-5-6-21-50-40/h5-25,28,41-42,53-54H,26-27H2,1-4H3,(H,51,55)(H,52,56)
InChIKeyCRTMOQAIKLYZSD-UHFFFAOYSA-N
XLogP9.45
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate
CID 71624546
4-[[2-[4-(Aminomethyl)cyclohexanecarbonyl]-3,3-dimethyl-5-quinolin-6-yl-1,4-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
CID 129012574
US9738655, Example 321
CID 117601369
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 46191574
Ethyl 4'-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylate
CID 49782829
Methyl2-(4-fluoro-3-(picolinamido)phenyl)-3,3-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 67439889
2-(4-Fluoro-3-(picolinamido)-phenyl)-3,3-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 67441420
2-[4-Fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid
CID 67442753
methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67460418
Methyl 6-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]pyridine-3-carboxylate
CID 71283511
5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 87369118
[2-[[6-(2-Fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
CID 87440568

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate (CID 123751774) is [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate is CC1(C)Cc2cc(C(=O)OC(=O)c3ccc4c(c3)CC(C)(C)C(c3cccc(NC(=O)c5ccccn5)c3)N4)ccc2NC1c1cccc(NC(=O)c2cccnc2)c1.
What is the InChIKey of [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is CRTMOQAIKLYZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N6O5/c1-47(2)26-34-22-31(16-18-38(34)53-41(47)29-10-7-13-36(24-29)51-43(55)33-12-9-20-49-28-33)45(57)59-46(58)32-17-19-39-35(23-32)27-48(3,4)42(54-39)30-11-8-14-37(25-30)52-44(56)40-15-5-6-21-50-40/h5-25,28,41-42,53-54H,26-27H2,1-4H3,(H,51,55)(H,52,56).
What are the key properties of [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate?
[3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 784.92 g/mol, XLogP of 9.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-[3-(pyridine-2-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carbonyl] 3,3-dimethyl-2-[3-(pyridine-3-carbonylamino)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 123751774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).