2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide

C39H36N4O4 — CID 5225155

IUPAC2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCC(C)(C)CNC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c3ccccc3n2)c1
InChIInChI=1S/C39H36N4O4/c1-39(2,23-40-37(44)31-21-35(25-11-9-13-27(19-25)46-3)42-33-17-7-5-15-29(31)33)24-41-38(45)32-22-36(26-12-10-14-28(20-26)47-4)43-34-18-8-6-16-30(32)34/h5-22H,23-24H2,1-4H3,(H,40,44)(H,41,45)
InChIKeyJOWAAKSXMWMKNV-UHFFFAOYSA-N
MW624.74 g/mol
LogP7.32
Rot. Bonds10

About 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide

2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide (PubChem CID 5225155) has the molecular formula C39H36N4O4 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide
PubChem CID5225155
Molecular FormulaC39H36N4O4
Molecular Weight624.74 g/mol
Exact Mass624.27
IUPAC Name2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCC(C)(C)CNC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c3ccccc3n2)c1
InChIInChI=1S/C39H36N4O4/c1-39(2,23-40-37(44)31-21-35(25-11-9-13-27(19-25)46-3)42-33-17-7-5-15-29(31)33)24-41-38(45)32-22-36(26-12-10-14-28(20-26)47-4)43-34-18-8-6-16-30(32)34/h5-22H,23-24H2,1-4H3,(H,40,44)(H,41,45)
InChIKeyJOWAAKSXMWMKNV-UHFFFAOYSA-N
XLogP7.32
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide (CID 5225155) is 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)NCC(C)(C)CNC(=O)c3cc(-c4cccc(OC)c4)nc4ccccc34)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide?
The InChIKey is JOWAAKSXMWMKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O4/c1-39(2,23-40-37(44)31-21-35(25-11-9-13-27(19-25)46-3)42-33-17-7-5-15-29(31)33)24-41-38(45)32-22-36(26-12-10-14-28(20-26)47-4)43-34-18-8-6-16-30(32)34/h5-22H,23-24H2,1-4H3,(H,40,44)(H,41,45).
What are the key properties of 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide?
2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide has a molecular weight of 624.74 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 5225155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).