chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane

C26H30ClN4O7RuS — CID 134992369

IUPACchlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.Cl[Ru]
InChIInChI=1S/C24H24N4O6.C2H6OS.ClH.Ru/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3;1-4(2)3;;/h4-12H,13-15H2,1-3H3;1-2H3;1H;/q;;;+1/p-1
InChIKeyIUKCWZWCQQSKNB-UHFFFAOYSA-M
MW679.14 g/mol
LogP3.12
Rot. Bonds9

About chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane

chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane (PubChem CID 134992369) has the molecular formula C26H30ClN4O7RuS and a molecular weight of 679.14 g/mol. Its IUPAC name is chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane.

Molecular Properties

Compound Namechlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
PubChem CID134992369
Molecular FormulaC26H30ClN4O7RuS
Molecular Weight679.14 g/mol
Exact Mass679.06
IUPAC Namechlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.Cl[Ru]
InChIInChI=1S/C24H24N4O6.C2H6OS.ClH.Ru/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3;1-4(2)3;;/h4-12H,13-15H2,1-3H3;1-2H3;1H;/q;;;+1/p-1
InChIKeyIUKCWZWCQQSKNB-UHFFFAOYSA-M
XLogP3.12
TPSA137.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.14
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-methylnicotinate
CID 231548
Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Methyl 6-(azidomethyl)nicotinate
CID 22565575
Methyl 6-(aminomethyl)pyridine-3-carboxylate hydrochloride
CID 66667743
Methyl 6-vinylnicotinate
CID 66815596
Methyl 6-(aminomethyl)pyridine-3-carboxylate dihydrochloride
CID 69925288
Methyl 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)nicotinate
CID 24816895
Methyl 6-[(methylamino)methyl]pyridine-3-carboxylate dihydrochloride
CID 121553898

Frequently Asked Questions

What is the IUPAC name of chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane?
The IUPAC name of chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane (CID 134992369) is chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane.
What is the SMILES notation for chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane?
The canonical SMILES for chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane is COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(=O)OC)cn2)nc1.CS(C)=O.Cl[Ru].
What is the InChIKey of chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane?
The InChIKey is IUKCWZWCQQSKNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N4O6.C2H6OS.ClH.Ru/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3;1-4(2)3;;/h4-12H,13-15H2,1-3H3;1-2H3;1H;/q;;;+1/p-1.
What are the key properties of chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane?
chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane has a molecular weight of 679.14 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane is sourced from PubChem (CID 134992369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).