(2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol

C22H27ClN6O4 — CID 69217216

IUPAC(2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C22H27ClN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22+/m0/s1
InChIKeyURYBOPNIACOOED-TUNNFDKTSA-N
MW474.95 g/mol
LogP2.32
Rot. Bonds7

About (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol

(2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol (PubChem CID 69217216) has the molecular formula C22H27ClN6O4 and a molecular weight of 474.95 g/mol. Its IUPAC name is (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol
PubChem CID69217216
Molecular FormulaC22H27ClN6O4
Molecular Weight474.95 g/mol
Exact Mass474.18
IUPAC Name(2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C22H27ClN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22+/m0/s1
InChIKeyURYBOPNIACOOED-TUNNFDKTSA-N
XLogP2.32
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol 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,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol (CID 69217216) is (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol is COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol?
The InChIKey is URYBOPNIACOOED-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H27ClN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22+/m0/s1.
What are the key properties of (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol?
(2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol has a molecular weight of 474.95 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 69217216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).