(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one

C22H26N2O4 — CID 90207829

IUPAC(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one
SMILESCNC[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@]2(O)C=C[C@H]1[C@@H](C)[C@H]2C
InChIInChI=1S/C22H26N2O4/c1-13-14(2)22(26)10-9-16(13)17(11-23-3)19-18(20(22)25)21(24-28-19)27-12-15-7-5-4-6-8-15/h4-10,13-14,16-17,23,26H,11-12H2,1-3H3/t13-,14+,16-,17-,22-/m0/s1
InChIKeyPHVNHDSHSSYZLH-TYNJGJATSA-N
MW382.46 g/mol
LogP2.94
Rot. Bonds5

About (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one

(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one (PubChem CID 90207829) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one.

Molecular Properties

Compound Name(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one
PubChem CID90207829
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one
SMILESCNC[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@]2(O)C=C[C@H]1[C@@H](C)[C@H]2C
InChIInChI=1S/C22H26N2O4/c1-13-14(2)22(26)10-9-16(13)17(11-23-3)19-18(20(22)25)21(24-28-19)27-12-15-7-5-4-6-8-15/h4-10,13-14,16-17,23,26H,11-12H2,1-3H3/t13-,14+,16-,17-,22-/m0/s1
InChIKeyPHVNHDSHSSYZLH-TYNJGJATSA-N
XLogP2.94
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one?
The IUPAC name of (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one (CID 90207829) is (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one.
What is the SMILES notation for (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one?
The canonical SMILES for (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one is CNC[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@]2(O)C=C[C@H]1[C@@H](C)[C@H]2C.
What is the InChIKey of (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one?
The InChIKey is PHVNHDSHSSYZLH-TYNJGJATSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13-14(2)22(26)10-9-16(13)17(11-23-3)19-18(20(22)25)21(24-28-19)27-12-15-7-5-4-6-8-15/h4-10,13-14,16-17,23,26H,11-12H2,1-3H3/t13-,14+,16-,17-,22-/m0/s1.
What are the key properties of (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one?
(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one has a molecular weight of 382.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one is sourced from PubChem (CID 90207829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).