dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate

C39H34Cl2N10O9 — CID 139123616

IUPACdichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)c6ccccc6)n5)n4)n3)n2)n1.ClCCl.O.O
InChIInChI=1S/C38H28N10O7.CH2Cl2.2H2O/c1-55-38(54)27-16-9-21-32(43-27)48-37(53)26-15-8-20-31(42-26)47-36(52)25-14-7-19-30(41-25)46-35(51)24-13-6-18-29(40-24)45-34(50)23-12-5-17-28(39-23)44-33(49)22-10-3-2-4-11-22;2-1-3;;/h2-21H,1H3,(H,39,44,49)(H,40,45,50)(H,41,46,51)(H,42,47,52)(H,43,48,53);1H2;2*1H2
InChIKeyQGWISWLRHXKGOD-UHFFFAOYSA-N
MW857.67 g/mol
LogP4.48
Rot. Bonds11

About dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate

dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate (PubChem CID 139123616) has the molecular formula C39H34Cl2N10O9 and a molecular weight of 857.67 g/mol. Its IUPAC name is dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate.

Molecular Properties

Compound Namedichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
PubChem CID139123616
Molecular FormulaC39H34Cl2N10O9
Molecular Weight857.67 g/mol
Exact Mass856.19
IUPAC Namedichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)c6ccccc6)n5)n4)n3)n2)n1.ClCCl.O.O
InChIInChI=1S/C38H28N10O7.CH2Cl2.2H2O/c1-55-38(54)27-16-9-21-32(43-27)48-37(53)26-15-8-20-31(42-26)47-36(52)25-14-7-19-30(41-25)46-35(51)24-13-6-18-29(40-24)45-34(50)23-12-5-17-28(39-23)44-33(49)22-10-3-2-4-11-22;2-1-3;;/h2-21H,1H3,(H,39,44,49)(H,40,45,50)(H,41,46,51)(H,42,47,52)(H,43,48,53);1H2;2*1H2
InChIKeyQGWISWLRHXKGOD-UHFFFAOYSA-N
XLogP4.48
TPSA299.25 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.67
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate with MolForge

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Related Compounds

Propan-2-YL 6-[(6-{6-[(propan-2-yloxy)carbonyl]pyridine-2-amido}pyridin-2-YL)carbamoyl]pyridine-2-carboxylate
CID 4684432
Ethyl 6-({6-[6-(ethoxycarbonyl)pyridine-2-amido]pyridin-2-YL}carbamoyl)pyridine-2-carboxylate
CID 5023417
Methyl 6-({6-[6-(methoxycarbonyl)pyridine-2-amido]pyridin-2-YL}carbamoyl)pyridine-2-carboxylate
CID 3969909
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 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
Methyl 6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carboxylate
CID 139181922
Bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)
CID 139181925
benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
CID 139181926
benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
CID 139190817
Methyl 6-methyl-2-(6-methylpyridin-2-ylcarbamoyl)nicotinate
CID 139191218
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;dihydrate
CID 168336452
2-(2-Methylphenyl)piperidine;[2-(2-methylphenyl)piperidin-1-yl]-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone;bis([2-(2-methylphenyl)piperidin-1-yl]-(6-piperazin-1-yl-2-pyridinyl)methanone);6-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid;hydrochloride
CID 157100680

Frequently Asked Questions

What is the IUPAC name of dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate?
The IUPAC name of dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate (CID 139123616) is dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate.
What is the SMILES notation for dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate?
The canonical SMILES for dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate is COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)c6ccccc6)n5)n4)n3)n2)n1.ClCCl.O.O.
What is the InChIKey of dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate?
The InChIKey is QGWISWLRHXKGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N10O7.CH2Cl2.2H2O/c1-55-38(54)27-16-9-21-32(43-27)48-37(53)26-15-8-20-31(42-26)47-36(52)25-14-7-19-30(41-25)46-35(51)24-13-6-18-29(40-24)45-34(50)23-12-5-17-28(39-23)44-33(49)22-10-3-2-4-11-22;2-1-3;;/h2-21H,1H3,(H,39,44,49)(H,40,45,50)(H,41,46,51)(H,42,47,52)(H,43,48,53);1H2;2*1H2.
What are the key properties of dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate?
dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate has a molecular weight of 857.67 g/mol, XLogP of 4.48, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;methyl 6-[[6-[[6-[[6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate is sourced from PubChem (CID 139123616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).