(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C21H26N2O3 — CID 97380691

IUPAC(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1ccc(CN2CCO[C@H]3[C@H](OCc4ccncc4)CC[C@@H]32)cc1
InChIInChI=1S/C21H26N2O3/c1-24-18-4-2-16(3-5-18)14-23-12-13-25-21-19(23)6-7-20(21)26-15-17-8-10-22-11-9-17/h2-5,8-11,19-21H,6-7,12-15H2,1H3/t19-,20+,21+/m0/s1
InChIKeyLJKSWEYTEMRUIK-PWRODBHTSA-N
MW354.45 g/mol
LogP3.04
Rot. Bonds6

About (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380691) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380691
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1ccc(CN2CCO[C@H]3[C@H](OCc4ccncc4)CC[C@@H]32)cc1
InChIInChI=1S/C21H26N2O3/c1-24-18-4-2-16(3-5-18)14-23-12-13-25-21-19(23)6-7-20(21)26-15-17-8-10-22-11-9-17/h2-5,8-11,19-21H,6-7,12-15H2,1H3/t19-,20+,21+/m0/s1
InChIKeyLJKSWEYTEMRUIK-PWRODBHTSA-N
XLogP3.04
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380691) is (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is COc1ccc(CN2CCO[C@H]3[C@H](OCc4ccncc4)CC[C@@H]32)cc1.
What is the InChIKey of (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is LJKSWEYTEMRUIK-PWRODBHTSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-24-18-4-2-16(3-5-18)14-23-12-13-25-21-19(23)6-7-20(21)26-15-17-8-10-22-11-9-17/h2-5,8-11,19-21H,6-7,12-15H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 354.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).