5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one

C35H31N9O — CID 87801453

IUPAC5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(c6ccc7[nH]c(=O)[nH]c7c6)CC5)cc4)c(-c4ccccc4)nc3c2)n1
InChIInChI=1S/C35H31N9O/c1-43-41-34(40-42-43)27-12-14-28-30(20-27)37-32(24-5-3-2-4-6-24)33(36-28)25-9-7-22(8-10-25)21-44-17-15-23(16-18-44)26-11-13-29-31(19-26)39-35(45)38-29/h2-14,19-20,23H,15-18,21H2,1H3,(H2,38,39,45)
InChIKeyOTLTZGXXBLSTKX-UHFFFAOYSA-N
MW593.70 g/mol
LogP5.70
Rot. Bonds6

About 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one

5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 87801453) has the molecular formula C35H31N9O and a molecular weight of 593.70 g/mol. Its IUPAC name is 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID87801453
Molecular FormulaC35H31N9O
Molecular Weight593.70 g/mol
Exact Mass593.27
IUPAC Name5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(c6ccc7[nH]c(=O)[nH]c7c6)CC5)cc4)c(-c4ccccc4)nc3c2)n1
InChIInChI=1S/C35H31N9O/c1-43-41-34(40-42-43)27-12-14-28-30(20-27)37-32(24-5-3-2-4-6-24)33(36-28)25-9-7-22(8-10-25)21-44-17-15-23(16-18-44)26-11-13-29-31(19-26)39-35(45)38-29/h2-14,19-20,23H,15-18,21H2,1H3,(H2,38,39,45)
InChIKeyOTLTZGXXBLSTKX-UHFFFAOYSA-N
XLogP5.70
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline
CID 21103139
2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline
CID 51049790
3-[1-[[4-[7-(1-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103118
2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-6-methoxy-3-phenylquinoxaline
CID 51049798
N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide
CID 10312197
6-(2-methyltetrazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 135908184
5-[1-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 76900198
3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one
CID 142819040
3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
CID 142817345
3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11273535
3-phenyl-2-[4-[[4-(5-pyridin-2-yltetrazol-2-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11607100
N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 58864932

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one (CID 87801453) is 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one is Cn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(c6ccc7[nH]c(=O)[nH]c7c6)CC5)cc4)c(-c4ccccc4)nc3c2)n1.
What is the InChIKey of 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OTLTZGXXBLSTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N9O/c1-43-41-34(40-42-43)27-12-14-28-30(20-27)37-32(24-5-3-2-4-6-24)33(36-28)25-9-7-22(8-10-25)21-44-17-15-23(16-18-44)26-11-13-29-31(19-26)39-35(45)38-29/h2-14,19-20,23H,15-18,21H2,1H3,(H2,38,39,45).
What are the key properties of 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one?
5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 593.70 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 87801453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).