(1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C24H27N5O4 — CID 98365772

IUPAC(1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCc1cccc(C)c1-n1nnnc1C1(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CCCCC1
InChIInChI=1S/C24H27N5O4/c1-14-7-6-8-15(2)19(14)29-22(25-26-27-29)23(10-4-3-5-11-23)28-13-24-12-9-16(33-24)17(21(31)32)18(24)20(28)30/h6-9,12,16-18H,3-5,10-11,13H2,1-2H3,(H,31,32)/t16-,17-,18+,24-/m1/s1
InChIKeyKONMQGRNBLAWEG-SVHPSLOZSA-N
MW449.51 g/mol
LogP2.31
Rot. Bonds4

About (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 98365772) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID98365772
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name(1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCc1cccc(C)c1-n1nnnc1C1(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CCCCC1
InChIInChI=1S/C24H27N5O4/c1-14-7-6-8-15(2)19(14)29-22(25-26-27-29)23(10-4-3-5-11-23)28-13-24-12-9-16(33-24)17(21(31)32)18(24)20(28)30/h6-9,12,16-18H,3-5,10-11,13H2,1-2H3,(H,31,32)/t16-,17-,18+,24-/m1/s1
InChIKeyKONMQGRNBLAWEG-SVHPSLOZSA-N
XLogP2.31
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 98365772) is (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is Cc1cccc(C)c1-n1nnnc1C1(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CCCCC1.
What is the InChIKey of (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is KONMQGRNBLAWEG-SVHPSLOZSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-14-7-6-8-15(2)19(14)29-22(25-26-27-29)23(10-4-3-5-11-23)28-13-24-12-9-16(33-24)17(21(31)32)18(24)20(28)30/h6-9,12,16-18H,3-5,10-11,13H2,1-2H3,(H,31,32)/t16-,17-,18+,24-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-3-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 98365772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).