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

C19H20BrNO5 — CID 98280449

IUPAC(1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCOc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)c(OC)cc1Br
InChIInChI=1S/C19H20BrNO5/c1-25-14-7-13(15(26-2)6-12(14)20)21-18(22)16-8-3-4-9(11-5-10(8)11)17(16)19(23)24/h3-4,6-11,16-17H,5H2,1-2H3,(H,21,22)(H,23,24)/t8-,9+,10+,11+,16+,17-/m0/s1
InChIKeyHNOWGZJYQOAROQ-WENXKWCGSA-N
MW422.28 g/mol
LogP3.17
Rot. Bonds5

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

(1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98280449) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98280449
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name(1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCOc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)c(OC)cc1Br
InChIInChI=1S/C19H20BrNO5/c1-25-14-7-13(15(26-2)6-12(14)20)21-18(22)16-8-3-4-9(11-5-10(8)11)17(16)19(23)24/h3-4,6-11,16-17H,5H2,1-2H3,(H,21,22)(H,23,24)/t8-,9+,10+,11+,16+,17-/m0/s1
InChIKeyHNOWGZJYQOAROQ-WENXKWCGSA-N
XLogP3.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.17
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

(1R,2S,4S,5R,6S,7S)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98280447
(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-[(3,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188255
(1S,2S,4R,5S,6R,7R)-7-[(4-methoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124775757
7-[(2,5-dimethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 3728963
(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
(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,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,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98094328
(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98236239
(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98280449) is (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)O)c(OC)cc1Br.
What is the InChIKey of (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is HNOWGZJYQOAROQ-WENXKWCGSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-25-14-7-13(15(26-2)6-12(14)20)21-18(22)16-8-3-4-9(11-5-10(8)11)17(16)19(23)24/h3-4,6-11,16-17H,5H2,1-2H3,(H,21,22)(H,23,24)/t8-,9+,10+,11+,16+,17-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 422.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,7R)-7-[(4-bromo-2,5-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98280449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).