[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate

C48H48N6O7 — CID 87483289

IUPAC[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
SMILESCOc1ccc(N(Cc2cncnc2)c2ccc(C(=O)OC(=O)c3ccc(N(Cc4cccnn4)c4ccc(OC)c(OC5CCCC5)c4)cc3)cc2)cc1OC1CCCC1
InChIInChI=1S/C48H48N6O7/c1-57-43-23-21-39(26-45(43)59-41-9-3-4-10-41)53(30-33-28-49-32-50-29-33)37-17-13-34(14-18-37)47(55)61-48(56)35-15-19-38(20-16-35)54(31-36-8-7-25-51-52-36)40-22-24-44(58-2)46(27-40)60-42-11-5-6-12-42/h7-8,13-29,32,41-42H,3-6,9-12,30-31H2,1-2H3
InChIKeyJBVFOJNNHKOPSG-UHFFFAOYSA-N
MW820.95 g/mol
LogP9.60
Rot. Bonds16

About [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate

[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate (PubChem CID 87483289) has the molecular formula C48H48N6O7 and a molecular weight of 820.95 g/mol. Its IUPAC name is [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Name[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
PubChem CID87483289
Molecular FormulaC48H48N6O7
Molecular Weight820.95 g/mol
Exact Mass820.36
IUPAC Name[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
SMILESCOc1ccc(N(Cc2cncnc2)c2ccc(C(=O)OC(=O)c3ccc(N(Cc4cccnn4)c4ccc(OC)c(OC5CCCC5)c4)cc3)cc2)cc1OC1CCCC1
InChIInChI=1S/C48H48N6O7/c1-57-43-23-21-39(26-45(43)59-41-9-3-4-10-41)53(30-33-28-49-32-50-29-33)37-17-13-34(14-18-37)47(55)61-48(56)35-15-19-38(20-16-35)54(31-36-8-7-25-51-52-36)40-22-24-44(58-2)46(27-40)60-42-11-5-6-12-42/h7-8,13-29,32,41-42H,3-6,9-12,30-31H2,1-2H3
InChIKeyJBVFOJNNHKOPSG-UHFFFAOYSA-N
XLogP9.60
TPSA138.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.95
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
3-cyclopentyloxy-4-methoxy-N-[4-(oxolan-2-yloxy)phenyl]-N-(pyridin-3-ylmethyl)aniline
CID 22747709
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871
3-cyclopentyloxy-4-methoxy-N-phenyl-N-(pyrazin-2-ylmethyl)aniline
CID 22747608
tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91275164
N-(3-cyclopentyloxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazin-2-amine
CID 22747548
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
N-(3-chloro-4-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10224353
(2R)-3-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
CID 44603330
3-cyclopentyloxy-4-methoxy-N-(2-methylphenyl)-N-(pyridin-3-ylmethyl)aniline
CID 18453304

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate?
The IUPAC name of [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate (CID 87483289) is [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate.
What is the SMILES notation for [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate?
The canonical SMILES for [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate is COc1ccc(N(Cc2cncnc2)c2ccc(C(=O)OC(=O)c3ccc(N(Cc4cccnn4)c4ccc(OC)c(OC5CCCC5)c4)cc3)cc2)cc1OC1CCCC1.
What is the InChIKey of [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate?
The InChIKey is JBVFOJNNHKOPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N6O7/c1-57-43-23-21-39(26-45(43)59-41-9-3-4-10-41)53(30-33-28-49-32-50-29-33)37-17-13-34(14-18-37)47(55)61-48(56)35-15-19-38(20-16-35)54(31-36-8-7-25-51-52-36)40-22-24-44(58-2)46(27-40)60-42-11-5-6-12-42/h7-8,13-29,32,41-42H,3-6,9-12,30-31H2,1-2H3.
What are the key properties of [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate?
[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate has a molecular weight of 820.95 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate is sourced from PubChem (CID 87483289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).