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

C22H25ClN6O6 — CID 69214840

IUPAC(2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C22H25ClN6O6/c1-22(21(33-3)34-4)20(30)19(16-11-15(29(31)32)9-10-17(16)35-22)28(12-18-24-26-27(2)25-18)14-7-5-13(23)6-8-14/h5-11,19-21,30H,12H2,1-4H3/t19-,20-,22-/m1/s1
InChIKeyPRFYPXDIJYYTDP-KCZVDYSFSA-N
MW504.93 g/mol
LogP2.65
Rot. Bonds8

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

(2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 69214840) has the molecular formula C22H25ClN6O6 and a molecular weight of 504.93 g/mol. Its IUPAC name is (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID69214840
Molecular FormulaC22H25ClN6O6
Molecular Weight504.93 g/mol
Exact Mass504.15
IUPAC Name(2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C22H25ClN6O6/c1-22(21(33-3)34-4)20(30)19(16-11-15(29(31)32)9-10-17(16)35-22)28(12-18-24-26-27(2)25-18)14-7-5-13(23)6-8-14/h5-11,19-21,30H,12H2,1-4H3/t19-,20-,22-/m1/s1
InChIKeyPRFYPXDIJYYTDP-KCZVDYSFSA-N
XLogP2.65
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-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,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (CID 69214840) is (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(Cl)cc2)[C@H]1O.
What is the InChIKey of (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is PRFYPXDIJYYTDP-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H25ClN6O6/c1-22(21(33-3)34-4)20(30)19(16-11-15(29(31)32)9-10-17(16)35-22)28(12-18-24-26-27(2)25-18)14-7-5-13(23)6-8-14/h5-11,19-21,30H,12H2,1-4H3/t19-,20-,22-/m1/s1.
What are the key properties of (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
(2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 504.93 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 69214840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).