(1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C23H25N3O4 — CID 98086819

IUPAC(1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@@H]2[C@@H](C(=O)NCc3ccccn3)[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C23H25N3O4/c1-29-17-8-9-19(30-2)18(12-17)26-23(28)21-15-7-6-14(11-15)20(21)22(27)25-13-16-5-3-4-10-24-16/h3-10,12,14-15,20-21H,11,13H2,1-2H3,(H,25,27)(H,26,28)/t14-,15-,20-,21-/m0/s1
InChIKeyOFIVDMDFRYKPSW-PBFVBANWSA-N
MW407.47 g/mol
LogP2.79
Rot. Bonds7

About (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

(1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 98086819) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID98086819
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@@H]2[C@@H](C(=O)NCc3ccccn3)[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C23H25N3O4/c1-29-17-8-9-19(30-2)18(12-17)26-23(28)21-15-7-6-14(11-15)20(21)22(27)25-13-16-5-3-4-10-24-16/h3-10,12,14-15,20-21H,11,13H2,1-2H3,(H,25,27)(H,26,28)/t14-,15-,20-,21-/m0/s1
InChIKeyOFIVDMDFRYKPSW-PBFVBANWSA-N
XLogP2.79
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide with MolForge

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Related Compounds

1-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136957
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
(1R,2S,3R,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11878663
(1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 23231975
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
3-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3236235
2-N-(pyridin-2-ylmethyl)-1-N-(3,4,5-trimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109136993
2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3-pyridin-2-ylpropanamide
CID 110296713
3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3362593
N-(2,5-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 653950

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 98086819) is (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H](C(=O)NCc3ccccn3)[C@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is OFIVDMDFRYKPSW-PBFVBANWSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-17-8-9-19(30-2)18(12-17)26-23(28)21-15-7-6-14(11-15)20(21)22(27)25-13-16-5-3-4-10-24-16/h3-10,12,14-15,20-21H,11,13H2,1-2H3,(H,25,27)(H,26,28)/t14-,15-,20-,21-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
(1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 98086819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).