methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate

C30H27N3O5 — CID 59627333

IUPACmethyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N)c(NC(=O)c3ccc(CCC(=O)OCc4cccnc4)cc3)c2)cc1
InChIInChI=1S/C30H27N3O5/c1-37-30(36)24-11-9-22(10-12-24)25-13-14-26(31)27(17-25)33-29(35)23-7-4-20(5-8-23)6-15-28(34)38-19-21-3-2-16-32-18-21/h2-5,7-14,16-18H,6,15,19,31H2,1H3,(H,33,35)
InChIKeyYXNRHBFMNYSWTD-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.05
Rot. Bonds9

About methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate

methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate (PubChem CID 59627333) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate
PubChem CID59627333
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Namemethyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N)c(NC(=O)c3ccc(CCC(=O)OCc4cccnc4)cc3)c2)cc1
InChIInChI=1S/C30H27N3O5/c1-37-30(36)24-11-9-22(10-12-24)25-13-14-26(31)27(17-25)33-29(35)23-7-4-20(5-8-23)6-15-28(34)38-19-21-3-2-16-32-18-21/h2-5,7-14,16-18H,6,15,19,31H2,1H3,(H,33,35)
InChIKeyYXNRHBFMNYSWTD-UHFFFAOYSA-N
XLogP5.05
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Entinostat
CID 4261
Netarsudil
CID 66599893
Sovesudil
CID 68245749
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
Methyl 3-[({2'-(Aminomethyl)-5'-[(3-Fluoropyridin-4-Yl)carbamoyl]biphenyl-3-Yl}carbonyl)amino]-4-Fluorobenzoate
CID 71505859
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71506022
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71529762
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoate
CID 71506023

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate?
The IUPAC name of methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate (CID 59627333) is methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(N)c(NC(=O)c3ccc(CCC(=O)OCc4cccnc4)cc3)c2)cc1.
What is the InChIKey of methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate?
The InChIKey is YXNRHBFMNYSWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-37-30(36)24-11-9-22(10-12-24)25-13-14-26(31)27(17-25)33-29(35)23-7-4-20(5-8-23)6-15-28(34)38-19-21-3-2-16-32-18-21/h2-5,7-14,16-18H,6,15,19,31H2,1H3,(H,33,35).
What are the key properties of methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate?
methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate has a molecular weight of 509.56 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-3-[[4-[3-oxo-3-(pyridin-3-ylmethoxy)propyl]benzoyl]amino]phenyl]benzoate is sourced from PubChem (CID 59627333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).