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

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

(1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 51505658) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)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,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID	51505658
Molecular Formula	C23H25N5O5
Molecular Weight	451.48 g/mol
Exact Mass	451.19
IUPAC Name	(1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILES	COc1ccc(-n2nnnc2C2(N3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)O)[C@@H]5C3=O)CCCCC2)cc1
InChI	InChI=1S/C23H25N5O5/c1-32-15-7-5-14(6-8-15)28-21(24-25-26-28)22(10-3-2-4-11-22)27-13-23-12-9-16(33-23)17(20(30)31)18(23)19(27)29/h5-9,12,16-18H,2-4,10-11,13H2,1H3,(H,30,31)/t16-,17+,18-,23-/m1/s1
InChIKey	DJVBNMPYSWDCFZ-OIMFZILRSA-N
XLogP	1.70
TPSA	119.67 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)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,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 51505658) is (1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)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,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)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,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is COc1ccc(-n2nnnc2C2(N3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)O)[C@@H]5C3=O)CCCCC2)cc1.

What is the InChIKey of (1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The InChIKey is DJVBNMPYSWDCFZ-OIMFZILRSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-32-15-7-5-14(6-8-15)28-21(24-25-26-28)22(10-3-2-4-11-22)27-13-23-12-9-16(33-23)17(20(30)31)18(23)19(27)29/h5-9,12,16-18H,2-4,10-11,13H2,1H3,(H,30,31)/t16-,17+,18-,23-/m1/s1.

What are the key properties of (1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]cyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

(1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)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 451.48 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7R)-3-[1-[1-(4-methoxyphenyl)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 51505658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).