2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide

C44H46N6O4 — CID 4139661

IUPAC2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc(-c5cccc(OC)c5)nc5ccccc45)CC3)c3ccccc3n2)c1
InChIInChI=1S/C44H46N6O4/c1-53-33-13-7-11-31(27-33)41-29-37(35-15-3-5-17-39(35)47-41)43(51)45-19-9-21-49-23-25-50(26-24-49)22-10-20-46-44(52)38-30-42(32-12-8-14-34(28-32)54-2)48-40-18-6-4-16-36(38)40/h3-8,11-18,27-30H,9-10,19-26H2,1-2H3,(H,45,51)(H,46,52)
InChIKeyDTIYXZKWFBOTRN-UHFFFAOYSA-N
MW722.89 g/mol
LogP6.69
Rot. Bonds14

About 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide

2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide (PubChem CID 4139661) has the molecular formula C44H46N6O4 and a molecular weight of 722.89 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
PubChem CID4139661
Molecular FormulaC44H46N6O4
Molecular Weight722.89 g/mol
Exact Mass722.36
IUPAC Name2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc(-c5cccc(OC)c5)nc5ccccc45)CC3)c3ccccc3n2)c1
InChIInChI=1S/C44H46N6O4/c1-53-33-13-7-11-31(27-33)41-29-37(35-15-3-5-17-39(35)47-41)43(51)45-19-9-21-49-23-25-50(26-24-49)22-10-20-46-44(52)38-30-42(32-12-8-14-34(28-32)54-2)48-40-18-6-4-16-36(38)40/h3-8,11-18,27-30H,9-10,19-26H2,1-2H3,(H,45,51)(H,46,52)
InChIKeyDTIYXZKWFBOTRN-UHFFFAOYSA-N
XLogP6.69
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4540547
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
2-(furan-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 78813275
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 60553437
2-(4-methoxyphenyl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 2078342
2-(2-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2965752
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
2-(3-methylphenyl)-N-[6-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]hexyl]quinoline-4-carboxamide
CID 4535019
2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 4110000
2-(3-methoxyphenyl)-N-[(2R)-2-(4-propan-2-ylphenyl)-2-pyrrolidin-1-ylethyl]quinoline-4-carboxamide
CID 35671864
2-(4-methoxyphenyl)-6-methyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 42749976
[2-(3-methoxyphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 896066

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide (CID 4139661) is 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc(-c5cccc(OC)c5)nc5ccccc45)CC3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide?
The InChIKey is DTIYXZKWFBOTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N6O4/c1-53-33-13-7-11-31(27-33)41-29-37(35-15-3-5-17-39(35)47-41)43(51)45-19-9-21-49-23-25-50(26-24-49)22-10-20-46-44(52)38-30-42(32-12-8-14-34(28-32)54-2)48-40-18-6-4-16-36(38)40/h3-8,11-18,27-30H,9-10,19-26H2,1-2H3,(H,45,51)(H,46,52).
What are the key properties of 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide?
2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide has a molecular weight of 722.89 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide is sourced from PubChem (CID 4139661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).