4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide

C36H42N10O6 — CID 155809794

IUPAC4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide
SMILESO=C(CCCN1CCOCC1)Nc1ccc(Cn2nnc3c2C(=O)c2nnn(Cc4ccc(NC(=O)CCCN5CCOCC5)cc4)c2C3=O)cc1
InChIInChI=1S/C36H42N10O6/c47-29(3-1-13-43-15-19-51-20-16-43)37-27-9-5-25(6-10-27)23-45-33-31(39-41-45)36(50)34-32(35(33)49)40-42-46(34)24-26-7-11-28(12-8-26)38-30(48)4-2-14-44-17-21-52-22-18-44/h5-12H,1-4,13-24H2,(H,37,47)(H,38,48)
InChIKeyCHEJEXFPLZYKQC-UHFFFAOYSA-N
MW710.80 g/mol
LogP1.84
Rot. Bonds14

About 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide

4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide (PubChem CID 155809794) has the molecular formula C36H42N10O6 and a molecular weight of 710.80 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide
PubChem CID155809794
Molecular FormulaC36H42N10O6
Molecular Weight710.80 g/mol
Exact Mass710.33
IUPAC Name4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide
SMILESO=C(CCCN1CCOCC1)Nc1ccc(Cn2nnc3c2C(=O)c2nnn(Cc4ccc(NC(=O)CCCN5CCOCC5)cc4)c2C3=O)cc1
InChIInChI=1S/C36H42N10O6/c47-29(3-1-13-43-15-19-51-20-16-43)37-27-9-5-25(6-10-27)23-45-33-31(39-41-45)36(50)34-32(35(33)49)40-42-46(34)24-26-7-11-28(12-8-26)38-30(48)4-2-14-44-17-21-52-22-18-44/h5-12H,1-4,13-24H2,(H,37,47)(H,38,48)
InChIKeyCHEJEXFPLZYKQC-UHFFFAOYSA-N
XLogP1.84
TPSA178.70 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide with MolForge

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Related Compounds

N-(4-aminophenyl)-4-morpholin-4-ylbutanamide
CID 16779642
4-amino-N-[4-(2-morpholin-4-ylethyl)phenyl]butanamide
CID 119860982
N-[4-(morpholin-4-ylmethyl)phenyl]octadecanamide
CID 108730937
N-[4-(aminomethyl)phenyl]-3-morpholin-4-ylpropanamide
CID 16779088
6-(1,3-dioxoisoindol-2-yl)-N-[4-(morpholin-4-ylmethyl)phenyl]hexanamide
CID 108754514
2-amino-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60672694
3-(4-chlorophenyl)sulfanyl-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
CID 55905661
N-(9H-carbazol-2-yl)-4-morpholin-4-ylbutanamide
CID 91294908
N-[4-[1-[[3,5-bis[[4-[4-(3-morpholin-4-ylpropanoylamino)phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-3-morpholin-4-ylpropanamide
CID 46844991
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78912261
N-[4-(2-morpholin-4-ylethyl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55905013
2-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60656764

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide?
The IUPAC name of 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide (CID 155809794) is 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide.
What is the SMILES notation for 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide?
The canonical SMILES for 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide is O=C(CCCN1CCOCC1)Nc1ccc(Cn2nnc3c2C(=O)c2nnn(Cc4ccc(NC(=O)CCCN5CCOCC5)cc4)c2C3=O)cc1.
What is the InChIKey of 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide?
The InChIKey is CHEJEXFPLZYKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N10O6/c47-29(3-1-13-43-15-19-51-20-16-43)37-27-9-5-25(6-10-27)23-45-33-31(39-41-45)36(50)34-32(35(33)49)40-42-46(34)24-26-7-11-28(12-8-26)38-30(48)4-2-14-44-17-21-52-22-18-44/h5-12H,1-4,13-24H2,(H,37,47)(H,38,48).
What are the key properties of 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide?
4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide has a molecular weight of 710.80 g/mol, XLogP of 1.84, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[4-[[3-[[4-(4-morpholin-4-ylbutanoylamino)phenyl]methyl]-4,8-dioxotriazolo[4,5-f]benzotriazol-7-yl]methyl]phenyl]butanamide is sourced from PubChem (CID 155809794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).