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

C21H21N3O4 — CID 98086815

IUPAC(1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)NCc3cccnc3)[C@@H]3C=C[C@@H]2O3)cc1
InChIInChI=1S/C21H21N3O4/c1-27-15-6-4-14(5-7-15)24-21(26)19-17-9-8-16(28-17)18(19)20(25)23-12-13-3-2-10-22-11-13/h2-11,16-19H,12H2,1H3,(H,23,25)(H,24,26)/t16-,17-,18-,19-/m0/s1
InChIKeyZUHNKORYUPHWSO-VJANTYMQSA-N
MW379.42 g/mol
LogP1.91
Rot. Bonds6

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

(1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide (PubChem CID 98086815) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
PubChem CID98086815
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)NCc3cccnc3)[C@@H]3C=C[C@@H]2O3)cc1
InChIInChI=1S/C21H21N3O4/c1-27-15-6-4-14(5-7-15)24-21(26)19-17-9-8-16(28-17)18(19)20(25)23-12-13-3-2-10-22-11-13/h2-11,16-19H,12H2,1H3,(H,23,25)(H,24,26)/t16-,17-,18-,19-/m0/s1
InChIKeyZUHNKORYUPHWSO-VJANTYMQSA-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,3S,4R)-3-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11878650
(1S,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98123638
1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740
1-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137105
4-methoxy-N-[4-(pyridin-3-ylmethylamino)phenyl]benzamide
CID 112983018
(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717301
N-(4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259038
(1R,2R,3R,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1375072
(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6970033
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
N'-(4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)propanediamide
CID 108947690
5-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191251

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The IUPAC name of (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) is (1S,2R,3R,4S)-3-N-(4-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,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)NCc3cccnc3)[C@@H]3C=C[C@@H]2O3)cc1.
What is the InChIKey of (1S,2R,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
The InChIKey is ZUHNKORYUPHWSO-VJANTYMQSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-15-6-4-14(5-7-15)24-21(26)19-17-9-8-16(28-17)18(19)20(25)23-12-13-3-2-10-22-11-13/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,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide?
(1S,2R,3R,4S)-3-N-(4-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,3R,4S)-3-N-(4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 98086815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).