1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium

C62H52N14O5Ru — CID 59008873

IUPAC1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccn4C)cn3C)cn2C)cc1C(=O)NCCOc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C38H36N10O5.2C12H8N2.Ru/c1-45-15-6-8-28(45)36(50)42-25-18-30(47(3)21-25)38(52)44-26-19-31(48(4)22-26)37(51)43-24-17-29(46(2)20-24)35(49)41-14-16-53-32-11-13-40-34-27(32)10-9-23-7-5-12-39-33(23)34;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h5-13,15,17-22H,14,16H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52);2*1-8H;
InChIKeyADXSCKIILOYLLW-UHFFFAOYSA-N
MW1174.26 g/mol
LogP10.27
Rot. Bonds11

About 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium

1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium (PubChem CID 59008873) has the molecular formula C62H52N14O5Ru and a molecular weight of 1174.26 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium.

Molecular Properties

Compound Name1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
PubChem CID59008873
Molecular FormulaC62H52N14O5Ru
Molecular Weight1174.26 g/mol
Exact Mass1174.33
IUPAC Name1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccn4C)cn3C)cn2C)cc1C(=O)NCCOc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C38H36N10O5.2C12H8N2.Ru/c1-45-15-6-8-28(45)36(50)42-25-18-30(47(3)21-25)38(52)44-26-19-31(48(4)22-26)37(51)43-24-17-29(46(2)20-24)35(49)41-14-16-53-32-11-13-40-34-27(32)10-9-23-7-5-12-39-33(23)34;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h5-13,15,17-22H,14,16H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52);2*1-8H;
InChIKeyADXSCKIILOYLLW-UHFFFAOYSA-N
XLogP10.27
TPSA222.69 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.26
LogP ≤ 510.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium with MolForge

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Related Compounds

2-[1-[[[(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]-pentylamino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone;(8S)-N-[[9-(2,2-dimethylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-pentyl-5,6,7,8-tetrahydroquinolin-8-amine;2-[1-[[(3-methyl-2-pyridinyl)methyl-pentylamino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone;(8S)-N-pentyl-N-[[9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 162203608
1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium;10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline
CID 59008866
10,11,12,13,13a,14-hexahydroquinoxalino[2,3-f][1,10]phenanthroline;1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium
CID 59008874
1-methyl-N-[1-methyl-5-[[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium
CID 59008897
3-hydroxy-1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[1-methyl-5-(1,10-phenanthrolin-5-yloxymethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium
CID 59008904
1-methyl-4-[[2-methyl-2-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]propanoyl]amino]-N-[1-methyl-5-[2-methyl-2-[[3-methyl-3-(1,10-phenanthrolin-4-yloxy)butyl]amino]propanoyl]pyrrol-3-yl]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium
CID 59008942
1-oxo-2-[3-oxo-3-[[3-[(1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-4-pyridinyl]amino]prop-1-enyl]-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[3H-pyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
CID 123383160
2-[4-(6-Phenyl-2-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
CID 139533382
2-[4-(2,6-Dimethyl-3-pyridinyl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
CID 139533393
1-oxo-N-[4-(prop-2-enoylamino)-3-pyridinyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide;1-oxo-N-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-7-carboxamide
CID 144715122
2-[4-(1,3-Benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
CID 150206275
2-[4-(1,3-Benzoxazol-2-yl)-2,3,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzoxazole
CID 151965041

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The IUPAC name of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium (CID 59008873) is 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium.
What is the SMILES notation for 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The canonical SMILES for 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccn4C)cn3C)cn2C)cc1C(=O)NCCOc1ccnc2c1ccc1cccnc12.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
The InChIKey is ADXSCKIILOYLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N10O5.2C12H8N2.Ru/c1-45-15-6-8-28(45)36(50)42-25-18-30(47(3)21-25)38(52)44-26-19-31(48(4)22-26)37(51)43-24-17-29(46(2)20-24)35(49)41-14-16-53-32-11-13-40-34-27(32)10-9-23-7-5-12-39-33(23)34;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h5-13,15,17-22H,14,16H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52);2*1-8H;.
What are the key properties of 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium?
1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium has a molecular weight of 1174.26 g/mol, XLogP of 10.27, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-methyl-5-[[1-methyl-5-[2-(1,10-phenanthrolin-4-yloxy)ethylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;bis(1,10-phenanthroline);ruthenium is sourced from PubChem (CID 59008873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).