N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide

C47H46Cl2N6O3 — CID 134370103

IUPACN-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide
SMILESCC(Oc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1)c1ccc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)cc1-c1cn2c(n1)CCC2
InChIInChI=1S/C47H46Cl2N6O3/c1-30(38-16-14-33(21-39(38)43-29-54-19-5-11-45(54)52-43)25-50-46(56)23-32-15-17-40(48)41(49)22-32)58-37-9-3-8-36(24-37)47(57)55(26-31-12-13-31)27-34-6-2-7-35(20-34)42-28-53-18-4-10-44(53)51-42/h2-3,6-9,14-17,20-22,24,28-31H,4-5,10-13,18-19,23,25-27H2,1H3,(H,50,56)
InChIKeyDXHAQVZCGLYIMY-UHFFFAOYSA-N
MW813.83 g/mol
LogP9.66
Rot. Bonds14

About N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide

N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide (PubChem CID 134370103) has the molecular formula C47H46Cl2N6O3 and a molecular weight of 813.83 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide
PubChem CID134370103
Molecular FormulaC47H46Cl2N6O3
Molecular Weight813.83 g/mol
Exact Mass812.30
IUPAC NameN-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide
SMILESCC(Oc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1)c1ccc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)cc1-c1cn2c(n1)CCC2
InChIInChI=1S/C47H46Cl2N6O3/c1-30(38-16-14-33(21-39(38)43-29-54-19-5-11-45(54)52-43)25-50-46(56)23-32-15-17-40(48)41(49)22-32)58-37-9-3-8-36(24-37)47(57)55(26-31-12-13-31)27-34-6-2-7-35(20-34)42-28-53-18-4-10-44(53)51-42/h2-3,6-9,14-17,20-22,24,28-31H,4-5,10-13,18-19,23,25-27H2,1H3,(H,50,56)
InChIKeyDXHAQVZCGLYIMY-UHFFFAOYSA-N
XLogP9.66
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.83
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide (CID 134370103) is N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide is CC(Oc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1)c1ccc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)cc1-c1cn2c(n1)CCC2.
What is the InChIKey of N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide?
The InChIKey is DXHAQVZCGLYIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46Cl2N6O3/c1-30(38-16-14-33(21-39(38)43-29-54-19-5-11-45(54)52-43)25-50-46(56)23-32-15-17-40(48)41(49)22-32)58-37-9-3-8-36(24-37)47(57)55(26-31-12-13-31)27-34-6-2-7-35(20-34)42-28-53-18-4-10-44(53)51-42/h2-3,6-9,14-17,20-22,24,28-31H,4-5,10-13,18-19,23,25-27H2,1H3,(H,50,56).
What are the key properties of N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide?
N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide has a molecular weight of 813.83 g/mol, XLogP of 9.66, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[1-[4-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]ethoxy]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 134370103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).