(1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C24H23NO5 — CID 98280482

IUPAC(1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCOc1ccccc1Oc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C24H23NO5/c1-29-19-4-2-3-5-20(19)30-14-8-6-13(7-9-14)25-23(26)21-15-10-11-16(18-12-17(15)18)22(21)24(27)28/h2-11,15-18,21-22H,12H2,1H3,(H,25,26)(H,27,28)/t15-,16-,17-,18-,21-,22+/m1/s1
InChIKeyAFRHMBLPONBPNB-MEILYROSSA-N
MW405.45 g/mol
LogP4.19
Rot. Bonds6

About (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98280482) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98280482
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCOc1ccccc1Oc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C24H23NO5/c1-29-19-4-2-3-5-20(19)30-14-8-6-13(7-9-14)25-23(26)21-15-10-11-16(18-12-17(15)18)22(21)24(27)28/h2-11,15-18,21-22H,12H2,1H3,(H,25,26)(H,27,28)/t15-,16-,17-,18-,21-,22+/m1/s1
InChIKeyAFRHMBLPONBPNB-MEILYROSSA-N
XLogP4.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124717092
(1S,2S,4R,5S,6R,7R)-7-[(4-methoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124775757
(1S,2R,4R,5S,6R,7R)-7-[[4-(4-methylphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124763086
(1S,2S,4S,5R,6S,7S)-7-[(3,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188255
(1S,2R,4R,5S,6R,7R)-7-[(4-ethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124714933
(1S,2S,4R,5S,6R,7R)-7-[(2,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124719474
(1S,2S,4S,5R,6S,7S)-7-[(4-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98277702
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387
3-amino-N-[4-(2-methoxyphenoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119697295
(2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(2-methoxyphenoxy)phenyl]propanamide
CID 124713338
(1S,2S,4R,5S,6R,7R)-7-[(3,4-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124718232
(1R,2S,4S,5R,6S,7R)-7-[(4-ethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188845

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98280482) is (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is COc1ccccc1Oc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is AFRHMBLPONBPNB-MEILYROSSA-N. The full InChI is InChI=1S/C24H23NO5/c1-29-19-4-2-3-5-20(19)30-14-8-6-13(7-9-14)25-23(26)21-15-10-11-16(18-12-17(15)18)22(21)24(27)28/h2-11,15-18,21-22H,12H2,1H3,(H,25,26)(H,27,28)/t15-,16-,17-,18-,21-,22+/m1/s1.
What are the key properties of (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98280482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).