3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C34H30N4O — CID 21103107

IUPAC3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H30N4O/c39-34-36-31-12-6-7-13-32(31)38(34)28-18-20-37(21-19-28)23-24-14-16-26(17-15-24)33-29(25-8-2-1-3-9-25)22-27-10-4-5-11-30(27)35-33/h1-17,22,28H,18-21,23H2,(H,36,39)
InChIKeyYYFLDZZDOUDZQM-UHFFFAOYSA-N
MW510.64 g/mol
LogP7.05
Rot. Bonds5

About 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 21103107) has the molecular formula C34H30N4O and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID21103107
Molecular FormulaC34H30N4O
Molecular Weight510.64 g/mol
Exact Mass510.24
IUPAC Name3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H30N4O/c39-34-36-31-12-6-7-13-32(31)38(34)28-18-20-37(21-19-28)23-24-14-16-26(17-15-24)33-29(25-8-2-1-3-9-25)22-27-10-4-5-11-30(27)35-33/h1-17,22,28H,18-21,23H2,(H,36,39)
InChIKeyYYFLDZZDOUDZQM-UHFFFAOYSA-N
XLogP7.05
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 21103107) is 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is YYFLDZZDOUDZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O/c39-34-36-31-12-6-7-13-32(31)38(34)28-18-20-37(21-19-28)23-24-14-16-26(17-15-24)33-29(25-8-2-1-3-9-25)22-27-10-4-5-11-30(27)35-33/h1-17,22,28H,18-21,23H2,(H,36,39).
What are the key properties of 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 510.64 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(3-phenylquinolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21103107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).