3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C35H31N9O — CID 21103119

IUPAC3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1
InChIInChI=1S/C35H31N9O/c1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-33(32(36-28)24-7-3-2-4-8-24)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45/h2-16,21,27H,17-20,22H2,1H3,(H,38,45)
InChIKeyIJORQFLBQKXKHJ-UHFFFAOYSA-N
MW593.70 g/mol
LogP5.63
Rot. Bonds6

About 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 21103119) has the molecular formula C35H31N9O and a molecular weight of 593.70 g/mol. Its IUPAC name is 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID21103119
Molecular FormulaC35H31N9O
Molecular Weight593.70 g/mol
Exact Mass593.27
IUPAC Name3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1
InChIInChI=1S/C35H31N9O/c1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-33(32(36-28)24-7-3-2-4-8-24)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45/h2-16,21,27H,17-20,22H2,1H3,(H,38,45)
InChIKeyIJORQFLBQKXKHJ-UHFFFAOYSA-N
XLogP5.63
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 21103119) is 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1.
What is the InChIKey of 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is IJORQFLBQKXKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N9O/c1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-33(32(36-28)24-7-3-2-4-8-24)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45/h2-16,21,27H,17-20,22H2,1H3,(H,38,45).
What are the key properties of 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 593.70 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21103119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).