N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

C61H60N6O9 — CID 142148574

IUPACN-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)cnc1-c1cccc(Cc2cc3c(cc2CN(Cc2cnc(-c4ccccc4)n2CCCC)C(=O)c2ccc4c(c2)OCO4)OCO3)c1
InChIInChI=1S/C61H60N6O9/c1-3-5-21-66-49(35-64(32-42-15-18-51-54(25-42)72-37-69-51)33-43-16-19-52-55(26-43)73-38-70-52)30-63-60(66)45-14-10-11-41(23-45)24-47-28-57-58(76-40-75-57)29-48(47)34-65(61(68)46-17-20-53-56(27-46)74-39-71-53)36-50-31-62-59(67(50)22-6-4-2)44-12-8-7-9-13-44/h7-20,23,25-31H,3-6,21-22,24,32-40H2,1-2H3
InChIKeyWWJLBCWHZYKJID-UHFFFAOYSA-N
MW1021.18 g/mol
LogP11.56
Rot. Bonds21

About N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 142148574) has the molecular formula C61H60N6O9 and a molecular weight of 1021.18 g/mol. Its IUPAC name is N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID142148574
Molecular FormulaC61H60N6O9
Molecular Weight1021.18 g/mol
Exact Mass1020.44
IUPAC NameN-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)cnc1-c1cccc(Cc2cc3c(cc2CN(Cc2cnc(-c4ccccc4)n2CCCC)C(=O)c2ccc4c(c2)OCO4)OCO3)c1
InChIInChI=1S/C61H60N6O9/c1-3-5-21-66-49(35-64(32-42-15-18-51-54(25-42)72-37-69-51)33-43-16-19-52-55(26-43)73-38-70-52)30-63-60(66)45-14-10-11-41(23-45)24-47-28-57-58(76-40-75-57)29-48(47)34-65(61(68)46-17-20-53-56(27-46)74-39-71-53)36-50-31-62-59(67(50)22-6-4-2)44-12-8-7-9-13-44/h7-20,23,25-31H,3-6,21-22,24,32-40H2,1-2H3
InChIKeyWWJLBCWHZYKJID-UHFFFAOYSA-N
XLogP11.56
TPSA133.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.18
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 397855
[1-(3-Benzo[1,3]dioxol-5-ylmethyl-3H-imidazol-4-ylmethyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-morpholin-4-yl-methanone
CID 9828040
[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 45261470
1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 9828127
6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309440
US9108983, Example 42
CID 112500256
US9108983, Example 65
CID 112500278
6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-3-{[methyl-(2-pyridin-4-yl-ethyl)-amino]-methyl}-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309403
LB42908 hydrochloride
CID 397854
[3-[6-(1,3-Benzodioxol-5-yl)imidazo[1,2-a]pyrazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117769237
1-(2H-1,3-Benzodioxole-5-carbonyl)-3-{2-propyl-3H-imidazo[4,5-B]pyridin-3-YL}pyrrolidine
CID 53186773
1,3-Benzodioxol-5-yl-[3-(2-cyclopentylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 53186799

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 142148574) is N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)cnc1-c1cccc(Cc2cc3c(cc2CN(Cc2cnc(-c4ccccc4)n2CCCC)C(=O)c2ccc4c(c2)OCO4)OCO3)c1.
What is the InChIKey of N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WWJLBCWHZYKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60N6O9/c1-3-5-21-66-49(35-64(32-42-15-18-51-54(25-42)72-37-69-51)33-43-16-19-52-55(26-43)73-38-70-52)30-63-60(66)45-14-10-11-41(23-45)24-47-28-57-58(76-40-75-57)29-48(47)34-65(61(68)46-17-20-53-56(27-46)74-39-71-53)36-50-31-62-59(67(50)22-6-4-2)44-12-8-7-9-13-44/h7-20,23,25-31H,3-6,21-22,24,32-40H2,1-2H3.
What are the key properties of N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 1021.18 g/mol, XLogP of 11.56, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[3-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butylimidazol-2-yl]phenyl]methyl]-1,3-benzodioxol-5-yl]methyl]-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 142148574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).