(1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C23H25N3O2 — CID 23231975

IUPAC(1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCc1cccc(C)c1NC(=O)[C@@H]1[C@@H](C(=O)NCc2ccccn2)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C23H25N3O2/c1-14-6-5-7-15(2)21(14)26-23(28)20-17-10-9-16(12-17)19(20)22(27)25-13-18-8-3-4-11-24-18/h3-11,16-17,19-20H,12-13H2,1-2H3,(H,25,27)(H,26,28)/t16-,17-,19+,20+/m1/s1
InChIKeyYKZLNUQIVRBFHZ-JYBIWHBTSA-N
MW375.47 g/mol
LogP3.39
Rot. Bonds5

About (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

(1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 23231975) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID23231975
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCc1cccc(C)c1NC(=O)[C@@H]1[C@@H](C(=O)NCc2ccccn2)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C23H25N3O2/c1-14-6-5-7-15(2)21(14)26-23(28)20-17-10-9-16(12-17)19(20)22(27)25-13-18-8-3-4-11-24-18/h3-11,16-17,19-20H,12-13H2,1-2H3,(H,25,27)(H,26,28)/t16-,17-,19+,20+/m1/s1
InChIKeyYKZLNUQIVRBFHZ-JYBIWHBTSA-N
XLogP3.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,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
1-N-(2-methyl-6-propan-2-ylphenyl)-2-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136931
(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
1-N'-(2,6-dimethylphenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976677
1-(2-chloro-6-methylphenyl)-3-(pyridin-2-ylmethyl)urea
CID 134086734
(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
3-(2,6-dimethylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023214
2-(2-ethyl-6-methylanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999251
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
3-(2-ethyl-6-methylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023219

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of (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) is (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is Cc1cccc(C)c1NC(=O)[C@@H]1[C@@H](C(=O)NCc2ccccn2)[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is YKZLNUQIVRBFHZ-JYBIWHBTSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-14-6-5-7-15(2)21(14)26-23(28)20-17-10-9-16(12-17)19(20)22(27)25-13-18-8-3-4-11-24-18/h3-11,16-17,19-20H,12-13H2,1-2H3,(H,25,27)(H,26,28)/t16-,17-,19+,20+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
(1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 23231975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).