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

C28H26N6O8 — CID 139037309

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

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Related Compounds

Pyridostatin
CID 25227847
Bcl-2 inhibitor PDF
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6-Phenoxymethyl-pyridine-2-carboxylic acid (6-hydroxycarbamoylmethyl-pyridin-2-yl)-amide
CID 44397761
N-{6-[(hydroxyamino)carbonyl]pyridin-2-yl}-6-(phenoxymethyl)pyridine-2-carboxamide
CID 44397548
{6-[(6-Phenoxymethyl-pyridine-2-carbonyl)-amino]-pyridin-2-yl}-acetic acid
CID 44397940
benzyl N-[6-[[3-(aminomethyl)phenyl]carbamoyl]-4-methoxy-2-pyridinyl]carbamate
CID 177665546
Methyl 4-[(1-acetylpiperidin-4-yl)methoxy]-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023820
4-(2-azanylethoxy)-N2,N6-bis[4-(2-azanylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
CID 163410381
Methyl 4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carboxylate
CID 11467150
Methanol;methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 139042833
Methyl 2-methoxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate
CID 139042834
Methyl 6-[[6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
CID 139123612

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).