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

C23H28N6O7 — CID 11755699

IUPAC(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-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(O)cc2C)[C@H]1O
InChIInChI=1S/C23H28N6O7/c1-13-10-15(30)7-8-17(13)28(12-19-24-26-27(3)25-19)20-16-11-14(29(32)33)6-9-18(16)36-23(2,21(20)31)22(34-4)35-5/h6-11,20-22,30-31H,12H2,1-5H3/t20-,21+,23-/m0/s1
InChIKeyTXGDEIBTPLRMNQ-XJUOHMSHSA-N
MW500.51 g/mol
LogP2.01
Rot. Bonds8

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

(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 11755699) has the molecular formula C23H28N6O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID11755699
Molecular FormulaC23H28N6O7
Molecular Weight500.51 g/mol
Exact Mass500.20
IUPAC Name(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-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(O)cc2C)[C@H]1O
InChIInChI=1S/C23H28N6O7/c1-13-10-15(30)7-8-17(13)28(12-19-24-26-27(3)25-19)20-16-11-14(29(32)33)6-9-18(16)36-23(2,21(20)31)22(34-4)35-5/h6-11,20-22,30-31H,12H2,1-5H3/t20-,21+,23-/m0/s1
InChIKeyTXGDEIBTPLRMNQ-XJUOHMSHSA-N
XLogP2.01
TPSA158.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-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 (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (CID 11755699) is (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-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(O)cc2C)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is TXGDEIBTPLRMNQ-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H28N6O7/c1-13-10-15(30)7-8-17(13)28(12-19-24-26-27(3)25-19)20-16-11-14(29(32)33)6-9-18(16)36-23(2,21(20)31)22(34-4)35-5/h6-11,20-22,30-31H,12H2,1-5H3/t20-,21+,23-/m0/s1.
What are the key properties of (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 500.51 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-hydroxy-2-methyl-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 11755699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).