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

C25H23N5O6 — CID 99729729

IUPAC(1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCOc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1
InChIInChI=1S/C25H23N5O6/c1-34-16-7-3-14(4-8-16)21(22-26-27-28-30(22)15-5-9-17(35-2)10-6-15)29-13-25-12-11-18(36-25)19(24(32)33)20(25)23(29)31/h3-12,18-21H,13H2,1-2H3,(H,32,33)/t18-,19-,20-,21-,25-/m1/s1
InChIKeyPVGNDPBTWWLNIV-RCCCMVMJSA-N
MW489.49 g/mol
LogP1.64
Rot. Bonds7

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

(1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 99729729) has the molecular formula C25H23N5O6 and a molecular weight of 489.49 g/mol. Its IUPAC name is (1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID99729729
Molecular FormulaC25H23N5O6
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Name(1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCOc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1
InChIInChI=1S/C25H23N5O6/c1-34-16-7-3-14(4-8-16)21(22-26-27-28-30(22)15-5-9-17(35-2)10-6-15)29-13-25-12-11-18(36-25)19(24(32)33)20(25)23(29)31/h3-12,18-21H,13H2,1-2H3,(H,32,33)/t18-,19-,20-,21-,25-/m1/s1
InChIKeyPVGNDPBTWWLNIV-RCCCMVMJSA-N
XLogP1.64
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6546586
(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
(1R,5S,6R,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98198923
(1S,5R,6S,7R)-3-[(R)-[1-(4-chlorophenyl)tetrazol-5-yl]-phenylmethyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 99986617
(1S,5S,6R,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6957614
(1R,5S,6R,7S)-4-oxo-3-[(1R)-1-pyridin-4-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 97267857
2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 19181297
3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 43831590
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371
propan-2-yl (1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154808652
(1R,5S,6R,7S)-3-(2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11875698
propan-2-yl (1S,5R,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 754366

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 99729729) is (1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-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,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1.
What is the InChIKey of (1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is PVGNDPBTWWLNIV-RCCCMVMJSA-N. The full InChI is InChI=1S/C25H23N5O6/c1-34-16-7-3-14(4-8-16)21(22-26-27-28-30(22)15-5-9-17(35-2)10-6-15)29-13-25-12-11-18(36-25)19(24(32)33)20(25)23(29)31/h3-12,18-21H,13H2,1-2H3,(H,32,33)/t18-,19-,20-,21-,25-/m1/s1.
What are the key properties of (1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 489.49 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7R)-3-[(R)-(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 99729729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).