3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C38H37Cl2N7O — CID 15984747

IUPAC3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1
InChIInChI=1S/C38H37Cl2N7O/c39-28-13-9-26(10-14-28)36(27-11-15-29(40)16-12-27)45-23-21-44(22-24-45)25-35-41-32-6-2-1-5-31(32)37(43-35)46-19-17-30(18-20-46)47-34-8-4-3-7-33(34)42-38(47)48/h1-16,30,36H,17-25H2,(H,42,48)
InChIKeyOLGJNBXTUOTJBS-UHFFFAOYSA-N
MW678.67 g/mol
LogP7.33
Rot. Bonds7

About 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 15984747) has the molecular formula C38H37Cl2N7O and a molecular weight of 678.67 g/mol. Its IUPAC name is 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID15984747
Molecular FormulaC38H37Cl2N7O
Molecular Weight678.67 g/mol
Exact Mass677.24
IUPAC Name3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1
InChIInChI=1S/C38H37Cl2N7O/c39-28-13-9-26(10-14-28)36(27-11-15-29(40)16-12-27)45-23-21-44(22-24-45)25-35-41-32-6-2-1-5-31(32)37(43-35)46-19-17-30(18-20-46)47-34-8-4-3-7-33(34)42-38(47)48/h1-16,30,36H,17-25H2,(H,42,48)
InChIKeyOLGJNBXTUOTJBS-UHFFFAOYSA-N
XLogP7.33
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 15984747) is 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1.
What is the InChIKey of 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is OLGJNBXTUOTJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N7O/c39-28-13-9-26(10-14-28)36(27-11-15-29(40)16-12-27)45-23-21-44(22-24-45)25-35-41-32-6-2-1-5-31(32)37(43-35)46-19-17-30(18-20-46)47-34-8-4-3-7-33(34)42-38(47)48/h1-16,30,36H,17-25H2,(H,42,48).
What are the key properties of 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 678.67 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 15984747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).