1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium

C54H43N13O3RuS — CID 59008899

IUPAC1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCSc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H27N9O3S.2C12H8N2.Ru/c1-37-12-11-33-27(37)30(42)36-20-14-23(39(3)16-20)29(41)35-19-13-22(38(2)15-19)28(40)34-17-43-24-8-10-32-26-21(24)7-6-18-5-4-9-31-25(18)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);2*1-8H;
InChIKeyBROZNYVYYIMRLR-UHFFFAOYSA-N
MW1055.16 g/mol
LogP9.74
Rot. Bonds8

About 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium

1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium (PubChem CID 59008899) has the molecular formula C54H43N13O3RuS and a molecular weight of 1055.16 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium.

Molecular Properties

Compound Name1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
PubChem CID59008899
Molecular FormulaC54H43N13O3RuS
Molecular Weight1055.16 g/mol
Exact Mass1055.24
IUPAC Name1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCSc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H27N9O3S.2C12H8N2.Ru/c1-37-12-11-33-27(37)30(42)36-20-14-23(39(3)16-20)29(41)35-19-13-22(38(2)15-19)28(40)34-17-43-24-8-10-32-26-21(24)7-6-18-5-4-9-31-25(18)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);2*1-8H;
InChIKeyBROZNYVYYIMRLR-UHFFFAOYSA-N
XLogP9.74
TPSA192.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.16
LogP ≤ 59.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrazine-2-carboxamide;5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide;2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 159275399
3-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrazine-2-carboxamide;5-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide;2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 159972431
7-[(2-Cyclopentylbenzimidazol-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-methylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-pyridin-3-ylbenzimidazol-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]quinoline-2-carboxamide
CID 160825363
N-[6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzamide;bis(2-pyridin-2-ylpyridine);ruthenium
CID 58133344
N-[6-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzamide;bis(2-pyridin-2-ylpyridine);ruthenium
CID 58133346
5-[[2-[[6-amino-2-[[2-[[5-amino-2-[[6-[[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(4-aminobutyl)-N-[7-(2-carbamoylpyrrolidine-1-carbonyl)-2-methyl-9-methylsulfanyl-5-oxononan-4-yl]-4-oxooctanediamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium
CID 58133353
CID 58133357
CID 58133357
1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
CID 59008862
1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(pyrazino[2,3-f][1,10]phenanthroline);ruthenium
CID 59008868
1-methyl-N-[1-methyl-5-[[1-methyl-5-[(1,10-phenanthrolin-5-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium
CID 59008870
1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
CID 59008890
Azanide;chloroplatinum;[4-[(1-methylimidazole-2-carbonyl)amino]-2-[[1-methyl-5-[(1,10-phenanthrolin-4-ylamino)methylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-1-yl]azanide;[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methylazanide;bis(1,10-phenanthroline);ruthenium
CID 59008902

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium (CID 59008899) is 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium.
What is the SMILES notation for 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The canonical SMILES for 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium is Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCSc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The InChIKey is BROZNYVYYIMRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O3S.2C12H8N2.Ru/c1-37-12-11-33-27(37)30(42)36-20-14-23(39(3)16-20)29(41)35-19-13-22(38(2)15-19)28(40)34-17-43-24-8-10-32-26-21(24)7-6-18-5-4-9-31-25(18)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h4-16H,17H2,1-3H3,(H,34,40)(H,35,41)(H,36,42);2*1-8H;.
What are the key properties of 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium has a molecular weight of 1055.16 g/mol, XLogP of 9.74, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-4-ylsulfanylmethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;bis(1,10-phenanthroline);ruthenium is sourced from PubChem (CID 59008899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).