3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H21N5O3 — CID 6623733

IUPAC3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)C(C(=O)O)C1
InChIInChI=1S/C18H21N5O3/c1-10-7-14(15(18(25)26)8-11(10)2)17(24)20-13-4-5-16(12(3)6-13)23-9-19-21-22-23/h4-6,9,14-15H,7-8H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyMIFJNPHKAKCNSD-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.36
Rot. Bonds4

About 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 6623733) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID6623733
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)C(C(=O)O)C1
InChIInChI=1S/C18H21N5O3/c1-10-7-14(15(18(25)26)8-11(10)2)17(24)20-13-4-5-16(12(3)6-13)23-9-19-21-22-23/h4-6,9,14-15H,7-8H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyMIFJNPHKAKCNSD-UHFFFAOYSA-N
XLogP2.36
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 6623733) is 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MIFJNPHKAKCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-10-7-14(15(18(25)26)8-11(10)2)17(24)20-13-4-5-16(12(3)6-13)23-9-19-21-22-23/h4-6,9,14-15H,7-8H2,1-3H3,(H,20,24)(H,25,26).
What are the key properties of 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6623733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).