2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione

C26H30N2O5 — CID 155195441

IUPAC2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione
SMILESCCCN1CCO[C@@H]2c3cc(OCCCCN4C(=O)c5ccccc5C4=O)ccc3OC[C@H]21
InChIInChI=1S/C26H30N2O5/c1-2-11-27-13-15-32-24-21-16-18(9-10-23(21)33-17-22(24)27)31-14-6-5-12-28-25(29)19-7-3-4-8-20(19)26(28)30/h3-4,7-10,16,22,24H,2,5-6,11-15,17H2,1H3/t22-,24-/m1/s1
InChIKeyUPNHRBCDSZJKGL-ISKFKSNPSA-N
MW450.54 g/mol
LogP3.69
Rot. Bonds8

About 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione

2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione (PubChem CID 155195441) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione
PubChem CID155195441
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione
SMILESCCCN1CCO[C@@H]2c3cc(OCCCCN4C(=O)c5ccccc5C4=O)ccc3OC[C@H]21
InChIInChI=1S/C26H30N2O5/c1-2-11-27-13-15-32-24-21-16-18(9-10-23(21)33-17-22(24)27)31-14-6-5-12-28-25(29)19-7-3-4-8-20(19)26(28)30/h3-4,7-10,16,22,24H,2,5-6,11-15,17H2,1H3/t22-,24-/m1/s1
InChIKeyUPNHRBCDSZJKGL-ISKFKSNPSA-N
XLogP3.69
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione (CID 155195441) is 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione is CCCN1CCO[C@@H]2c3cc(OCCCCN4C(=O)c5ccccc5C4=O)ccc3OC[C@H]21.
What is the InChIKey of 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione?
The InChIKey is UPNHRBCDSZJKGL-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-2-11-27-13-15-32-24-21-16-18(9-10-23(21)33-17-22(24)27)31-14-6-5-12-28-25(29)19-7-3-4-8-20(19)26(28)30/h3-4,7-10,16,22,24H,2,5-6,11-15,17H2,1H3/t22-,24-/m1/s1.
What are the key properties of 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione?
2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione has a molecular weight of 450.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-yl]oxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 155195441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).