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

C22H28N2O3 — CID 124795642

IUPAC(4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1ccc(CN2CCO[C@@H]3[C@@H](COCc4cccnc4)CC[C@H]32)cc1
InChIInChI=1S/C22H28N2O3/c1-25-20-7-4-17(5-8-20)14-24-11-12-27-22-19(6-9-21(22)24)16-26-15-18-3-2-10-23-13-18/h2-5,7-8,10,13,19,21-22H,6,9,11-12,14-16H2,1H3/t19-,21-,22-/m1/s1
InChIKeyJMFOOECWILSFBX-CEMLEFRQSA-N
MW368.48 g/mol
LogP3.29
Rot. Bonds7

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

(4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124795642) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124795642
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1ccc(CN2CCO[C@@H]3[C@@H](COCc4cccnc4)CC[C@H]32)cc1
InChIInChI=1S/C22H28N2O3/c1-25-20-7-4-17(5-8-20)14-24-11-12-27-22-19(6-9-21(22)24)16-26-15-18-3-2-10-23-13-18/h2-5,7-8,10,13,19,21-22H,6,9,11-12,14-16H2,1H3/t19-,21-,22-/m1/s1
InChIKeyJMFOOECWILSFBX-CEMLEFRQSA-N
XLogP3.29
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,7S,7aR)-4-(furan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97423402
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378129
(4aR,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378133
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388179
4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131650845
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201
2-[[(4aS,7S,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 124800569
(4aR,7R,7aR)-4-(pyridin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788932
N-[[(4aS,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 133144979
(4aS,7S,7aR)-7-ethoxy-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365782
(4aS,7S,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124781740

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124795642) is (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is COc1ccc(CN2CCO[C@@H]3[C@@H](COCc4cccnc4)CC[C@H]32)cc1.
What is the InChIKey of (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is JMFOOECWILSFBX-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-20-7-4-17(5-8-20)14-24-11-12-27-22-19(6-9-21(22)24)16-26-15-18-3-2-10-23-13-18/h2-5,7-8,10,13,19,21-22H,6,9,11-12,14-16H2,1H3/t19-,21-,22-/m1/s1.
What are the key properties of (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 368.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124795642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).