(1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

C21H21N3O4 — CID 11878650

IUPAC(1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@H]2[C@@H](C(=O)NCc3cccnc3)[C@@H]3C=C[C@H]2O3)c1
InChIInChI=1S/C21H21N3O4/c1-27-15-6-2-5-14(10-15)24-21(26)19-17-8-7-16(28-17)18(19)20(25)23-12-13-4-3-9-22-11-13/h2-11,16-19H,12H2,1H3,(H,23,25)(H,24,26)/t16-,17+,18-,19+/m0/s1
InChIKeyCOFKAGIAIFIYAK-ZSYWTGECSA-N
MW379.42 g/mol
LogP1.91
Rot. Bonds6

About (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide

(1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 11878650) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID11878650
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@H]2[C@@H](C(=O)NCc3cccnc3)[C@@H]3C=C[C@H]2O3)c1
InChIInChI=1S/C21H21N3O4/c1-27-15-6-2-5-14(10-15)24-21(26)19-17-8-7-16(28-17)18(19)20(25)23-12-13-4-3-9-22-11-13/h2-11,16-19H,12H2,1H3,(H,23,25)(H,24,26)/t16-,17+,18-,19+/m0/s1
InChIKeyCOFKAGIAIFIYAK-ZSYWTGECSA-N
XLogP1.91
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 98086815
1-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137105
4-N-(3-methoxyphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047690
N-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259037
(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717301
N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926458
(3S,4S)-3-ethyl-N-(3-methoxyphenyl)-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 162806830
N-(3-methoxyphenyl)-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 14881592
(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6967054
(1R,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1294276
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663026

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (CID 11878650) is (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is COc1cccc(NC(=O)[C@H]2[C@@H](C(=O)NCc3cccnc3)[C@@H]3C=C[C@H]2O3)c1.
What is the InChIKey of (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is COFKAGIAIFIYAK-ZSYWTGECSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-15-6-2-5-14(10-15)24-21(26)19-17-8-7-16(28-17)18(19)20(25)23-12-13-4-3-9-22-11-13/h2-11,16-19H,12H2,1H3,(H,23,25)(H,24,26)/t16-,17+,18-,19+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
(1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 11878650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).