N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide

C39H36N4O2 — CID 2334871

IUPACN-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCC(C)(C)CNC(=O)c3cc(-c4ccc(C)cc4)nc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C39H36N4O2/c1-25-13-17-27(18-14-25)35-21-31(29-9-5-7-11-33(29)42-35)37(44)40-23-39(3,4)24-41-38(45)32-22-36(28-19-15-26(2)16-20-28)43-34-12-8-6-10-30(32)34/h5-22H,23-24H2,1-4H3,(H,40,44)(H,41,45)
InChIKeyVWNIPAFNDZFSRV-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.92
Rot. Bonds8

About N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide

N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 2334871) has the molecular formula C39H36N4O2 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID2334871
Molecular FormulaC39H36N4O2
Molecular Weight592.74 g/mol
Exact Mass592.28
IUPAC NameN-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCC(C)(C)CNC(=O)c3cc(-c4ccc(C)cc4)nc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C39H36N4O2/c1-25-13-17-27(18-14-25)35-21-31(29-9-5-7-11-33(29)42-35)37(44)40-23-39(3,4)24-41-38(45)32-22-36(28-19-15-26(2)16-20-28)43-34-12-8-6-10-30(32)34/h5-22H,23-24H2,1-4H3,(H,40,44)(H,41,45)
InChIKeyVWNIPAFNDZFSRV-UHFFFAOYSA-N
XLogP7.92
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,2-dimethyl-3-[[2-(4-phenylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 4057293
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-2-phenylquinoline-4-carboxamide
CID 17320376
2-(4-methylphenyl)-N-[2-oxo-2-(propylamino)ethyl]quinoline-4-carboxamide
CID 9163082
2-(4-methylphenyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 1220288
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55332232
N-(furan-2-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 856014
2-(4-methylphenyl)-N-[(2-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 167874087
N-[2-[(2-methylbenzoyl)amino]ethyl]-2-phenylquinoline-4-carboxamide
CID 8991019
2-phenyl-N-prop-2-ynylquinoline-4-carboxamide
CID 17474136
N-(2-acetamidoethyl)-2-phenylquinoline-4-carboxamide
CID 8991025
N-(4-acetamidophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4863526

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 2334871) is N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCC(C)(C)CNC(=O)c3cc(-c4ccc(C)cc4)nc4ccccc34)c3ccccc3n2)cc1.
What is the InChIKey of N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is VWNIPAFNDZFSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O2/c1-25-13-17-27(18-14-25)35-21-31(29-9-5-7-11-33(29)42-35)37(44)40-23-39(3,4)24-41-38(45)32-22-36(28-19-15-26(2)16-20-28)43-34-12-8-6-10-30(32)34/h5-22H,23-24H2,1-4H3,(H,40,44)(H,41,45).
What are the key properties of N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2334871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).