4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide

C38H57N7O4 — CID 167274788

IUPAC4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide
SMILESCNC(C)(C)CCOc1ccc(C(=O)NCCCn2nnc3c2C(OCC(=O)NCc2ccc(CC(C)(C)NC)cc2)CCCCC3)cc1
InChIInChI=1S/C38H57N7O4/c1-37(2,39-5)21-24-48-31-19-17-30(18-20-31)36(47)41-22-10-23-45-35-32(43-44-45)11-8-7-9-12-33(35)49-27-34(46)42-26-29-15-13-28(14-16-29)25-38(3,4)40-6/h13-20,33,39-40H,7-12,21-27H2,1-6H3,(H,41,47)(H,42,46)
InChIKeyBHTGMUFIIZVDPU-UHFFFAOYSA-N
MW675.92 g/mol
LogP4.90
Rot. Bonds18

About 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide

4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide (PubChem CID 167274788) has the molecular formula C38H57N7O4 and a molecular weight of 675.92 g/mol. Its IUPAC name is 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide
PubChem CID167274788
Molecular FormulaC38H57N7O4
Molecular Weight675.92 g/mol
Exact Mass675.45
IUPAC Name4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide
SMILESCNC(C)(C)CCOc1ccc(C(=O)NCCCn2nnc3c2C(OCC(=O)NCc2ccc(CC(C)(C)NC)cc2)CCCCC3)cc1
InChIInChI=1S/C38H57N7O4/c1-37(2,39-5)21-24-48-31-19-17-30(18-20-31)36(47)41-22-10-23-45-35-32(43-44-45)11-8-7-9-12-33(35)49-27-34(46)42-26-29-15-13-28(14-16-29)25-38(3,4)40-6/h13-20,33,39-40H,7-12,21-27H2,1-6H3,(H,41,47)(H,42,46)
InChIKeyBHTGMUFIIZVDPU-UHFFFAOYSA-N
XLogP4.90
TPSA131.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.92
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide?
The IUPAC name of 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide (CID 167274788) is 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide?
The canonical SMILES for 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide is CNC(C)(C)CCOc1ccc(C(=O)NCCCn2nnc3c2C(OCC(=O)NCc2ccc(CC(C)(C)NC)cc2)CCCCC3)cc1.
What is the InChIKey of 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide?
The InChIKey is BHTGMUFIIZVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N7O4/c1-37(2,39-5)21-24-48-31-19-17-30(18-20-31)36(47)41-22-10-23-45-35-32(43-44-45)11-8-7-9-12-33(35)49-27-34(46)42-26-29-15-13-28(14-16-29)25-38(3,4)40-6/h13-20,33,39-40H,7-12,21-27H2,1-6H3,(H,41,47)(H,42,46).
What are the key properties of 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide?
4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide has a molecular weight of 675.92 g/mol, XLogP of 4.90, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 167274788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).