[2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride

C23H23ClN6O4 — CID 67704814

IUPAC[2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride
SMILESCCCCc1cc(OC(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.Cl
InChIInChI=1S/C23H22N6O4.ClH/c1-2-3-6-16-11-17(33-23(31)32)12-21(30)29(16)14-15-9-10-20(24-13-15)18-7-4-5-8-19(18)22-25-27-28-26-22;/h4-5,7-13H,2-3,6,14H2,1H3,(H,31,32)(H,25,26,27,28);1H
InChIKeyBPPVCHQMRBUJQF-UHFFFAOYSA-N
MW482.93 g/mol
LogP3.96
Rot. Bonds8

About [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride

[2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride (PubChem CID 67704814) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride
PubChem CID67704814
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name[2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride
SMILESCCCCc1cc(OC(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.Cl
InChIInChI=1S/C23H22N6O4.ClH/c1-2-3-6-16-11-17(33-23(31)32)12-21(30)29(16)14-15-9-10-20(24-13-15)18-7-4-5-8-19(18)22-25-27-28-26-22;/h4-5,7-13H,2-3,6,14H2,1H3,(H,31,32)(H,25,26,27,28);1H
InChIKeyBPPVCHQMRBUJQF-UHFFFAOYSA-N
XLogP3.96
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride with MolForge

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Related Compounds

4-butyl-1-(2-hydroxycyclopropyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681560
1-benzyl-4-butyl-5-methyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 18384577
2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid
CID 54058934
4-butyl-5-propyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1H-imidazol-2-one
CID 70340304
2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid
CID 19384128
4-butyl-5-propan-2-yl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1H-imidazol-2-one
CID 67833986
4-butyl-1-(2-methoxycyclobutyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681553
1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383715
1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 70279000
4-butyl-1-(1-ethylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 15293155
4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54458184
4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681502

Frequently Asked Questions

What is the IUPAC name of [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride?
The IUPAC name of [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride (CID 67704814) is [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride is CCCCc1cc(OC(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.Cl.
What is the InChIKey of [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride?
The InChIKey is BPPVCHQMRBUJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4.ClH/c1-2-3-6-16-11-17(33-23(31)32)12-21(30)29(16)14-15-9-10-20(24-13-15)18-7-4-5-8-19(18)22-25-27-28-26-22;/h4-5,7-13H,2-3,6,14H2,1H3,(H,31,32)(H,25,26,27,28);1H.
What are the key properties of [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride?
[2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride has a molecular weight of 482.93 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 67704814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).