N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

C43H50N4O11 — CID 142364861

IUPACN-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILESCN(C(=O)c1ccc(OCCOCCOCCOCCOCCOCCOc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)cc1C=O)C(C=O)CCC=O
InChIInChI=1S/C43H50N4O11/c1-46(35(31-50)4-3-13-48)43(51)37-9-7-36(26-34(37)30-49)57-24-22-55-20-18-53-16-14-52-15-17-54-19-21-56-23-25-58-42-10-6-33(28-45-42)32-5-8-38-39-29-44-12-11-40(39)47(2)41(38)27-32/h5-13,26-31,35H,3-4,14-25H2,1-2H3
InChIKeyCZKPCGOPNPNTNO-UHFFFAOYSA-N
MW798.89 g/mol
LogP4.76
Rot. Bonds28

About N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 142364861) has the molecular formula C43H50N4O11 and a molecular weight of 798.89 g/mol. Its IUPAC name is N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

Compound NameN-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
PubChem CID142364861
Molecular FormulaC43H50N4O11
Molecular Weight798.89 g/mol
Exact Mass798.35
IUPAC NameN-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILESCN(C(=O)c1ccc(OCCOCCOCCOCCOCCOCCOc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)cc1C=O)C(C=O)CCC=O
InChIInChI=1S/C43H50N4O11/c1-46(35(31-50)4-3-13-48)43(51)37-9-7-36(26-34(37)30-49)57-24-22-55-20-18-53-16-14-52-15-17-54-19-21-56-23-25-58-42-10-6-33(28-45-42)32-5-8-38-39-29-44-12-11-40(39)47(2)41(38)27-32/h5-13,26-31,35H,3-4,14-25H2,1-2H3
InChIKeyCZKPCGOPNPNTNO-UHFFFAOYSA-N
XLogP4.76
TPSA166.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The IUPAC name of N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (CID 142364861) is N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.
What is the SMILES notation for N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The canonical SMILES for N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is CN(C(=O)c1ccc(OCCOCCOCCOCCOCCOCCOc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)cc1C=O)C(C=O)CCC=O.
What is the InChIKey of N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The InChIKey is CZKPCGOPNPNTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O11/c1-46(35(31-50)4-3-13-48)43(51)37-9-7-36(26-34(37)30-49)57-24-22-55-20-18-53-16-14-52-15-17-54-19-21-56-23-25-58-42-10-6-33(28-45-42)32-5-8-38-39-29-44-12-11-40(39)47(2)41(38)27-32/h5-13,26-31,35H,3-4,14-25H2,1-2H3.
What are the key properties of N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 798.89 g/mol, XLogP of 4.76, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dioxopentan-2-yl)-2-formyl-N-methyl-4-[2-[2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 142364861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).