Skip to content

Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate

C28H26N6O8 — CID 139037309

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate
SMILESCOC(=O)c1cc(OC)cc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)OCc4ccccc4)n3)n2)n1.O
InChIInChI=1S/C28H24N6O7.H2O/c1-39-18-14-21(27(37)40-2)31-24(15-18)33-26(36)20-10-6-12-22(29-20)32-25(35)19-11-7-13-23(30-19)34-28(38)41-16-17-8-4-3-5-9-17;/h3-15H,16H2,1-2H3,(H,29,32,35)(H,30,34,38)(H,31,33,36);1H2
InChIKeyPJAUGDCWNRINNM-UHFFFAOYSA-N
MW574.55 g/mol
LogP3.10
Rot. Bonds9

About Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate

Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate (PubChem CID 139037309) has the molecular formula C28H26N6O8 and a molecular weight of 574.55 g/mol. Its IUPAC name is methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate.

Molecular Properties

Compound NameMethyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate
PubChem CID139037309
Molecular FormulaC28H26N6O8
Molecular Weight574.55 g/mol
Exact Mass574.18
IUPAC Namemethyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate
SMILESCOC(=O)c1cc(OC)cc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)OCc4ccccc4)n3)n2)n1.O
InChIInChI=1S/C28H24N6O7.H2O/c1-39-18-14-21(27(37)40-2)31-24(15-18)33-26(36)20-10-6-12-22(29-20)32-25(35)19-11-7-13-23(30-19)34-28(38)41-16-17-8-4-3-5-9-17;/h3-15H,16H2,1-2H3,(H,29,32,35)(H,30,34,38)(H,31,33,36);1H2
InChIKeyPJAUGDCWNRINNM-UHFFFAOYSA-N
XLogP3.10
TPSA202.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate?
The IUPAC name of Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate (CID 139037309) is methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate.
What is the SMILES notation for Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate?
The canonical SMILES for Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate is COC(=O)c1cc(OC)cc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)OCc4ccccc4)n3)n2)n1.O.
What is the InChIKey of Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate?
The InChIKey is PJAUGDCWNRINNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O7.H2O/c1-39-18-14-21(27(37)40-2)31-24(15-18)33-26(36)20-10-6-12-22(29-20)32-25(35)19-11-7-13-23(30-19)34-28(38)41-16-17-8-4-3-5-9-17;/h3-15H,16H2,1-2H3,(H,29,32,35)(H,30,34,38)(H,31,33,36);1H2.
What are the key properties of Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate?
Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate has a molecular weight of 574.55 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate is sourced from PubChem (CID 139037309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.