(10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol

C22H26N2O3 — CID 20825993

IUPAC(10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
SMILESCCCCO[C@H]1c2ccn3c(C)c(C)nc3c2O[C@H](c2ccccc2)[C@@H]1O
InChIInChI=1S/C22H26N2O3/c1-4-5-13-26-20-17-11-12-24-15(3)14(2)23-22(24)21(17)27-19(18(20)25)16-9-7-6-8-10-16/h6-12,18-20,25H,4-5,13H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyPVIFIUYTUYDDJG-ZCNNSNEGSA-N
MW366.46 g/mol
LogP4.30
Rot. Bonds5

About (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol

(10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol (PubChem CID 20825993) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol.

Molecular Properties

Compound Name(10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
PubChem CID20825993
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
SMILESCCCCO[C@H]1c2ccn3c(C)c(C)nc3c2O[C@H](c2ccccc2)[C@@H]1O
InChIInChI=1S/C22H26N2O3/c1-4-5-13-26-20-17-11-12-24-15(3)14(2)23-22(24)21(17)27-19(18(20)25)16-9-7-6-8-10-16/h6-12,18-20,25H,4-5,13H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyPVIFIUYTUYDDJG-ZCNNSNEGSA-N
XLogP4.30
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The IUPAC name of (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol (CID 20825993) is (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol.
What is the SMILES notation for (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The canonical SMILES for (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol is CCCCO[C@H]1c2ccn3c(C)c(C)nc3c2O[C@H](c2ccccc2)[C@@H]1O.
What is the InChIKey of (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The InChIKey is PVIFIUYTUYDDJG-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-5-13-26-20-17-11-12-24-15(3)14(2)23-22(24)21(17)27-19(18(20)25)16-9-7-6-8-10-16/h6-12,18-20,25H,4-5,13H2,1-3H3/t18-,19+,20-/m0/s1.
What are the key properties of (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
(10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol has a molecular weight of 366.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,12R)-10-butoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol is sourced from PubChem (CID 20825993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).