(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C20H31N3O2 — CID 97388270

IUPAC(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3CCN2CCCCC2)nc1
InChIInChI=1S/C20H31N3O2/c1-4-10-22(11-5-1)12-13-23-14-15-24-20-18(23)7-8-19(20)25-16-17-6-2-3-9-21-17/h2-3,6,9,18-20H,1,4-5,7-8,10-16H2/t18-,19-,20+/m0/s1
InChIKeyTVDHPAXDOPSCDT-SLFFLAALSA-N
MW345.49 g/mol
LogP2.32
Rot. Bonds6

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

(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97388270) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97388270
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3CCN2CCCCC2)nc1
InChIInChI=1S/C20H31N3O2/c1-4-10-22(11-5-1)12-13-23-14-15-24-20-18(23)7-8-19(20)25-16-17-6-2-3-9-21-17/h2-3,6,9,18-20H,1,4-5,7-8,10-16H2/t18-,19-,20+/m0/s1
InChIKeyTVDHPAXDOPSCDT-SLFFLAALSA-N
XLogP2.32
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-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,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97388270) is (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1ccc(CO[C@H]2CC[C@H]3[C@H]2OCCN3CCN2CCCCC2)nc1.
What is the InChIKey of (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is TVDHPAXDOPSCDT-SLFFLAALSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-10-22(11-5-1)12-13-23-14-15-24-20-18(23)7-8-19(20)25-16-17-6-2-3-9-21-17/h2-3,6,9,18-20H,1,4-5,7-8,10-16H2/t18-,19-,20+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 345.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97388270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).