1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C63H75N9O6 — CID 46866597

IUPAC1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCN1CC(=O)N(CC(c2ccccc2)c2ccccc2)CC(=O)N(CCCN)CC(=O)N(CC(c2ccccc2)c2ccccc2)CC(=O)N(CCCN)CC(=O)N(CC(c2ccccc2)c2ccccc2)CC1=O
InChIInChI=1S/C63H75N9O6/c64-34-19-37-67-43-61(76)70(40-55(49-22-7-1-8-23-49)50-24-9-2-10-25-50)46-58(73)68(38-20-35-65)44-62(77)72(42-57(53-30-15-5-16-31-53)54-32-17-6-18-33-54)48-60(75)69(39-21-36-66)45-63(78)71(47-59(67)74)41-56(51-26-11-3-12-27-51)52-28-13-4-14-29-52/h1-18,22-33,55-57H,19-21,34-48,64-66H2
InChIKeyDGRJPVHLEMVAOP-UHFFFAOYSA-N
MW1054.35 g/mol
LogP5.51
Rot. Bonds21

About 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 46866597) has the molecular formula C63H75N9O6 and a molecular weight of 1054.35 g/mol. Its IUPAC name is 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID46866597
Molecular FormulaC63H75N9O6
Molecular Weight1054.35 g/mol
Exact Mass1053.58
IUPAC Name1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESNCCCN1CC(=O)N(CC(c2ccccc2)c2ccccc2)CC(=O)N(CCCN)CC(=O)N(CC(c2ccccc2)c2ccccc2)CC(=O)N(CCCN)CC(=O)N(CC(c2ccccc2)c2ccccc2)CC1=O
InChIInChI=1S/C63H75N9O6/c64-34-19-37-67-43-61(76)70(40-55(49-22-7-1-8-23-49)50-24-9-2-10-25-50)46-58(73)68(38-20-35-65)44-62(77)72(42-57(53-30-15-5-16-31-53)54-32-17-6-18-33-54)48-60(75)69(39-21-36-66)45-63(78)71(47-59(67)74)41-56(51-26-11-3-12-27-51)52-28-13-4-14-29-52/h1-18,22-33,55-57H,19-21,34-48,64-66H2
InChIKeyDGRJPVHLEMVAOP-UHFFFAOYSA-N
XLogP5.51
TPSA199.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.35
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 46228486
1-(3-aminopropyl)-4-methylpiperazine-2,5-dione
CID 79937549
1,7,13-tris(3-aminopropyl)-4,10,16-tris[(4-methylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71746155
1,7,13-tris(3-aminopropyl)-4,10-bis[(1S)-1-(4-fluorophenyl)ethyl]-16-[(1S)-1-(4-methylphenyl)ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 134402069
(3S)-1-(3-aminopropyl)-3-benzyl-4-methylpiperazine-2,5-dione
CID 101199393
1-methyl-4-[2-(methylamino)-2-phenylethyl]piperazine-2,5-dione
CID 79936590
[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate
CID 22443992
1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 90445256
1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione
CID 79936907
1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745000
1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13-pentazacyclooctadecane-2,5,8,11,14,17-hexone
CID 134403575
1-ethyl-4-[2-(methylamino)-2-phenylethyl]piperazine-2,5-dione
CID 79936916

Frequently Asked Questions

What is the IUPAC name of 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 46866597) is 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is NCCCN1CC(=O)N(CC(c2ccccc2)c2ccccc2)CC(=O)N(CCCN)CC(=O)N(CC(c2ccccc2)c2ccccc2)CC(=O)N(CCCN)CC(=O)N(CC(c2ccccc2)c2ccccc2)CC1=O.
What is the InChIKey of 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is DGRJPVHLEMVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H75N9O6/c64-34-19-37-67-43-61(76)70(40-55(49-22-7-1-8-23-49)50-24-9-2-10-25-50)46-58(73)68(38-20-35-65)44-62(77)72(42-57(53-30-15-5-16-31-53)54-32-17-6-18-33-54)48-60(75)69(39-21-36-66)45-63(78)71(47-59(67)74)41-56(51-26-11-3-12-27-51)52-28-13-4-14-29-52/h1-18,22-33,55-57H,19-21,34-48,64-66H2.
What are the key properties of 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 1054.35 g/mol, XLogP of 5.51, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,13-tris(3-aminopropyl)-4,10,16-tris(2,2-diphenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 46866597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).