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

C54H63N15O6 — CID 46844991

IUPACN-[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
SMILESO=C(CCN1CCOCC1)Nc1ccc(-c2cn(Cc3cc(Cn4cc(-c5ccc(NC(=O)CCN6CCOCC6)cc5)nn4)cc(Cn4cc(-c5ccc(NC(=O)CCN6CCOCC6)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C54H63N15O6/c70-52(13-16-64-19-25-73-26-20-64)55-46-7-1-43(2-8-46)49-37-67(61-58-49)34-40-31-41(35-68-38-50(59-62-68)44-3-9-47(10-4-44)56-53(71)14-17-65-21-27-74-28-22-65)33-42(32-40)36-69-39-51(60-63-69)45-5-11-48(12-6-45)57-54(72)15-18-66-23-29-75-30-24-66/h1-12,31-33,37-39H,13-30,34-36H2,(H,55,70)(H,56,71)(H,57,72)
InChIKeyWHQIHFSMUOZZOO-UHFFFAOYSA-N
MW1018.20 g/mol
LogP4.59
Rot. Bonds21

About 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

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 (PubChem CID 46844991) has the molecular formula C54H63N15O6 and a molecular weight of 1018.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID46844991
Molecular FormulaC54H63N15O6
Molecular Weight1018.20 g/mol
Exact Mass1017.51
IUPAC NameN-[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
SMILESO=C(CCN1CCOCC1)Nc1ccc(-c2cn(Cc3cc(Cn4cc(-c5ccc(NC(=O)CCN6CCOCC6)cc5)nn4)cc(Cn4cc(-c5ccc(NC(=O)CCN6CCOCC6)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C54H63N15O6/c70-52(13-16-64-19-25-73-26-20-64)55-46-7-1-43(2-8-46)49-37-67(61-58-49)34-40-31-41(35-68-38-50(59-62-68)44-3-9-47(10-4-44)56-53(71)14-17-65-21-27-74-28-22-65)33-42(32-40)36-69-39-51(60-63-69)45-5-11-48(12-6-45)57-54(72)15-18-66-23-29-75-30-24-66/h1-12,31-33,37-39H,13-30,34-36H2,(H,55,70)(H,56,71)(H,57,72)
InChIKeyWHQIHFSMUOZZOO-UHFFFAOYSA-N
XLogP4.59
TPSA216.84 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.20
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide
CID 102040109
N-hydroxy-4-[[4-[4-(morpholin-4-ylmethyl)phenyl]triazol-1-yl]methyl]benzamide
CID 50991200
N-[4-(aminomethyl)phenyl]-3-morpholin-4-ylpropanamide
CID 16779088
2-methyl-N-(2-morpholin-4-ylethyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]benzamide
CID 155539093
5-[1-[(4-cyanophenyl)methyl]triazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 155555076
methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate
CID 155544435
N-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylpropanamide
CID 136580272
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CID 62058920
4-[3-[4-(4-bromophenyl)triazol-1-yl]propyl]morpholine
CID 50852596
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
6-(1,3-dioxoisoindol-2-yl)-N-[4-(morpholin-4-ylmethyl)phenyl]hexanamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCN1CCOCC1)Nc1ccc(-c2cn(Cc3cc(Cn4cc(-c5ccc(NC(=O)CCN6CCOCC6)cc5)nn4)cc(Cn4cc(-c5ccc(NC(=O)CCN6CCOCC6)cc5)nn4)c3)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is WHQIHFSMUOZZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63N15O6/c70-52(13-16-64-19-25-73-26-20-64)55-46-7-1-43(2-8-46)49-37-67(61-58-49)34-40-31-41(35-68-38-50(59-62-68)44-3-9-47(10-4-44)56-53(71)14-17-65-21-27-74-28-22-65)33-42(32-40)36-69-39-51(60-63-69)45-5-11-48(12-6-45)57-54(72)15-18-66-23-29-75-30-24-66/h1-12,31-33,37-39H,13-30,34-36H2,(H,55,70)(H,56,71)(H,57,72).
What are the key properties of 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?
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 has a molecular weight of 1018.20 g/mol, XLogP of 4.59, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46844991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).