1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide

C41H39N7O5 — CID 158224910

IUPAC1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Cc1cc(C(=O)Cc2cc(C(=O)Cc3cc(C(=O)NCCOc4ccnc5c4ccc4cccnc45)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C41H39N7O5/c1-45-15-6-8-31(45)35(49)20-26-17-32(46(2)23-26)36(50)21-27-18-33(47(3)24-27)37(51)22-28-19-34(48(4)25-28)41(52)44-14-16-53-38-11-13-43-40-30(38)10-9-29-7-5-12-42-39(29)40/h5-13,15,17-19,23-25H,14,16,20-22H2,1-4H3,(H,44,52)
InChIKeyCTPFMPPHIGGSFN-UHFFFAOYSA-N
MW709.81 g/mol
LogP5.22
Rot. Bonds14

About 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide

1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide (PubChem CID 158224910) has the molecular formula C41H39N7O5 and a molecular weight of 709.81 g/mol. Its IUPAC name is 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide
PubChem CID158224910
Molecular FormulaC41H39N7O5
Molecular Weight709.81 g/mol
Exact Mass709.30
IUPAC Name1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Cc1cc(C(=O)Cc2cc(C(=O)Cc3cc(C(=O)NCCOc4ccnc5c4ccc4cccnc45)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C41H39N7O5/c1-45-15-6-8-31(45)35(49)20-26-17-32(46(2)23-26)36(50)21-27-18-33(47(3)24-27)37(51)22-28-19-34(48(4)25-28)41(52)44-14-16-53-38-11-13-43-40-30(38)10-9-29-7-5-12-42-39(29)40/h5-13,15,17-19,23-25H,14,16,20-22H2,1-4H3,(H,44,52)
InChIKeyCTPFMPPHIGGSFN-UHFFFAOYSA-N
XLogP5.22
TPSA135.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-methoxyphenyl)vinyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholinoethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide
CID 23730381
N-(2-ethoxyphenyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 16023909
2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
CID 52914804
N-(2-ethoxyphenyl)-N-ethyl-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 16023615
4-ethoxy-2-(2-methoxy-4-pyridinyl)-N-[2-(5-methyl-2H-triazol-4-yl)ethyl]quinoline-7-carboxamide
CID 122431377
4-ethoxy-2-(2-methoxy-4-pyridinyl)-N-[2-(2H-triazol-4-yl)ethyl]quinoline-7-carboxamide
CID 122431440
4-ethoxy-2-(6-methyl-3-pyridinyl)-N-[3-(5-methyl-2H-triazol-4-yl)propyl]quinoline-7-carboxamide
CID 122431608
4-ethoxy-2-(2-methoxy-4-pyridinyl)-N-[3-(2H-triazol-4-yl)propyl]quinoline-7-carboxamide
CID 134164637
4-ethoxy-2-(2-methyl-4-pyridinyl)-N-[3-(2H-triazol-4-yl)propyl]quinoline-7-carboxamide
CID 134164638
4-(4-methoxyphenyl)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 44351160
1-methyl-4-(3-methyl-1-benzofuran-2-yl)-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 44351196
4-(1-benzofuran-2-yl)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 44351267

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide (CID 158224910) is 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide is Cn1cccc1C(=O)Cc1cc(C(=O)Cc2cc(C(=O)Cc3cc(C(=O)NCCOc4ccnc5c4ccc4cccnc45)n(C)c3)n(C)c2)n(C)c1.
What is the InChIKey of 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide?
The InChIKey is CTPFMPPHIGGSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N7O5/c1-45-15-6-8-31(45)35(49)20-26-17-32(46(2)23-26)36(50)21-27-18-33(47(3)24-27)37(51)22-28-19-34(48(4)25-28)41(52)44-14-16-53-38-11-13-43-40-30(38)10-9-29-7-5-12-42-39(29)40/h5-13,15,17-19,23-25H,14,16,20-22H2,1-4H3,(H,44,52).
What are the key properties of 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide?
1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide has a molecular weight of 709.81 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[1-methyl-4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]-N-[2-(1,10-phenanthrolin-4-yloxy)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 158224910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).