[4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate

C39H28N6O9 — CID 70624187

IUPAC[4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
SMILESNC(C(=O)C(N)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1
InChIInChI=1S/C39H28N6O9/c40-33(23-9-11-29(51-36(47)25-5-1-13-42-19-25)31(17-23)53-38(49)27-7-3-15-44-21-27)35(46)34(41)24-10-12-30(52-37(48)26-6-2-14-43-20-26)32(18-24)54-39(50)28-8-4-16-45-22-28/h1-22,33-34H,40-41H2
InChIKeyUVAARCYQSNBQNM-UHFFFAOYSA-N
MW724.69 g/mol
LogP4.41
Rot. Bonds12

About [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate

[4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate (PubChem CID 70624187) has the molecular formula C39H28N6O9 and a molecular weight of 724.69 g/mol. Its IUPAC name is [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
PubChem CID70624187
Molecular FormulaC39H28N6O9
Molecular Weight724.69 g/mol
Exact Mass724.19
IUPAC Name[4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
SMILESNC(C(=O)C(N)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1
InChIInChI=1S/C39H28N6O9/c40-33(23-9-11-29(51-36(47)25-5-1-13-42-19-25)31(17-23)53-38(49)27-7-3-15-44-21-27)35(46)34(41)24-10-12-30(52-37(48)26-6-2-14-43-20-26)32(18-24)54-39(50)28-8-4-16-45-22-28/h1-22,33-34H,40-41H2
InChIKeyUVAARCYQSNBQNM-UHFFFAOYSA-N
XLogP4.41
TPSA225.87 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.69
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride
CID 70624116
[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
CID 19794551
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
CID 58233842
[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
CID 2895243
[4-methyl-2-[5-[5-methyl-2-(pyridine-3-carbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] pyridine-3-carboxylate
CID 139061548
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
(111C)methyl pyridine-3-carboxylate
CID 11309537
2,2-diamino-1-pyridin-3-ylethanone
CID 174594045
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
hydrazinyl pyridine-3-carboxylate
CID 22603598

Frequently Asked Questions

What is the IUPAC name of [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate (CID 70624187) is [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate is NC(C(=O)C(N)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1)c1ccc(OC(=O)c2cccnc2)c(OC(=O)c2cccnc2)c1.
What is the InChIKey of [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
The InChIKey is UVAARCYQSNBQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6O9/c40-33(23-9-11-29(51-36(47)25-5-1-13-42-19-25)31(17-23)53-38(49)27-7-3-15-44-21-27)35(46)34(41)24-10-12-30(52-37(48)26-6-2-14-43-20-26)32(18-24)54-39(50)28-8-4-16-45-22-28/h1-22,33-34H,40-41H2.
What are the key properties of [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate?
[4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate has a molecular weight of 724.69 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-diamino-3-[3,4-bis(pyridine-3-carbonyloxy)phenyl]-2-oxopropyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 70624187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).