(2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride

C25H30ClN3O5S — CID 174943427

IUPAC(2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
SMILESC[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C.Cl.O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIInChI=1S/C17H20N2S.C8H9NO5.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h4-11,13H,12H2,1-3H3;1,6-7,10H,2-3H2,(H,12,13);1H/b;4-1-;/t13-;6-,7-;/m11./s1
InChIKeyZMQVSFYISMGTOO-WJDOJTKKSA-N
MW520.05 g/mol
LogP3.57
Rot. Bonds5

About (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride

(2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride (PubChem CID 174943427) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
PubChem CID174943427
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC Name(2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
SMILESC[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C.Cl.O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIInChI=1S/C17H20N2S.C8H9NO5.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h4-11,13H,12H2,1-3H3;1,6-7,10H,2-3H2,(H,12,13);1H/b;4-1-;/t13-;6-,7-;/m11./s1
InChIKeyZMQVSFYISMGTOO-WJDOJTKKSA-N
XLogP3.57
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

Analyze (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride (CID 174943427) is (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride is C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C.Cl.O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.
What is the InChIKey of (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The InChIKey is ZMQVSFYISMGTOO-WJDOJTKKSA-N. The full InChI is InChI=1S/C17H20N2S.C8H9NO5.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h4-11,13H,12H2,1-3H3;1,6-7,10H,2-3H2,(H,12,13);1H/b;4-1-;/t13-;6-,7-;/m11./s1.
What are the key properties of (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
(2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride has a molecular weight of 520.05 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 174943427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).