[3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate

C25H17N5O7 — CID 23212354

IUPAC[3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(OC(=O)O)cccc2c1=O
InChIInChI=1S/C25H17N5O7/c31-22-18-6-3-7-19(36-24(32)33)21(18)30(13-20(22)37-25(34)35)12-14-8-10-15(11-9-14)16-4-1-2-5-17(16)23-26-28-29-27-23/h1-11,13H,12H2,(H,32,33)(H,34,35)(H,26,27,28,29)
InChIKeySNGJRFQNSMVDSI-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.01
Rot. Bonds6

About [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate

[3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate (PubChem CID 23212354) has the molecular formula C25H17N5O7 and a molecular weight of 499.44 g/mol. Its IUPAC name is [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate
PubChem CID23212354
Molecular FormulaC25H17N5O7
Molecular Weight499.44 g/mol
Exact Mass499.11
IUPAC Name[3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(OC(=O)O)cccc2c1=O
InChIInChI=1S/C25H17N5O7/c31-22-18-6-3-7-19(36-24(32)33)21(18)30(13-20(22)37-25(34)35)12-14-8-10-15(11-9-14)16-4-1-2-5-17(16)23-26-28-29-27-23/h1-11,13H,12H2,(H,32,33)(H,34,35)(H,26,27,28,29)
InChIKeySNGJRFQNSMVDSI-UHFFFAOYSA-N
XLogP4.01
TPSA169.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

sodium;2-ethyl-4-oxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[2,3-b]pyridine-5-carboxylic acid;hydride
CID 173336487
4-hydroxy-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-2-one
CID 54726671
1-benzyl-3-(2H-tetrazol-5-yl)quinolin-4-one
CID 155663250
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 68636440
6-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 11795943
[6-methyl-2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-4-yl] hydrogen carbonate
CID 67753426
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
1-benzoyl-4-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740099
1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740299
1-benzyl-4-but-3-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741376
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid
CID 10118985

Frequently Asked Questions

What is the IUPAC name of [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate?
The IUPAC name of [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate (CID 23212354) is [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate.
What is the SMILES notation for [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate?
The canonical SMILES for [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate is O=C(O)Oc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(OC(=O)O)cccc2c1=O.
What is the InChIKey of [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate?
The InChIKey is SNGJRFQNSMVDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O7/c31-22-18-6-3-7-19(36-24(32)33)21(18)30(13-20(22)37-25(34)35)12-14-8-10-15(11-9-14)16-4-1-2-5-17(16)23-26-28-29-27-23/h1-11,13H,12H2,(H,32,33)(H,34,35)(H,26,27,28,29).
What are the key properties of [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate?
[3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate has a molecular weight of 499.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxyoxy-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-8-yl] hydrogen carbonate is sourced from PubChem (CID 23212354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).