3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C33H29Cl2N5O — CID 69419499

IUPAC3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(C3=Nc4cc(Cl)c(Cl)cc4CN3c3ccccc3)cc2)CC1
InChIInChI=1S/C33H29Cl2N5O/c34-27-18-24-21-39(25-6-2-1-3-7-25)32(36-30(24)19-28(27)35)23-12-10-22(11-13-23)20-38-16-14-26(15-17-38)40-31-9-5-4-8-29(31)37-33(40)41/h1-13,18-19,26H,14-17,20-21H2,(H,37,41)
InChIKeyVFOUMNKPXFJSMH-UHFFFAOYSA-N
MW582.54 g/mol
LogP7.57
Rot. Bonds5

About 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 69419499) has the molecular formula C33H29Cl2N5O and a molecular weight of 582.54 g/mol. Its IUPAC name is 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID69419499
Molecular FormulaC33H29Cl2N5O
Molecular Weight582.54 g/mol
Exact Mass581.17
IUPAC Name3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(C3=Nc4cc(Cl)c(Cl)cc4CN3c3ccccc3)cc2)CC1
InChIInChI=1S/C33H29Cl2N5O/c34-27-18-24-21-39(25-6-2-1-3-7-25)32(36-30(24)19-28(27)35)23-12-10-22(11-13-23)20-38-16-14-26(15-17-38)40-31-9-5-4-8-29(31)37-33(40)41/h1-13,18-19,26H,14-17,20-21H2,(H,37,41)
InChIKeyVFOUMNKPXFJSMH-UHFFFAOYSA-N
XLogP7.57
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 69419499) is 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(C3=Nc4cc(Cl)c(Cl)cc4CN3c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is VFOUMNKPXFJSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N5O/c34-27-18-24-21-39(25-6-2-1-3-7-25)32(36-30(24)19-28(27)35)23-12-10-22(11-13-23)20-38-16-14-26(15-17-38)40-31-9-5-4-8-29(31)37-33(40)41/h1-13,18-19,26H,14-17,20-21H2,(H,37,41).
What are the key properties of 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 582.54 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 69419499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).