[(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate

C23H23N5O7 — CID 11409034

IUPAC[(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](n2c(NC#N)nc3ccccc32)[C@H]1OC(C)=O
InChIInChI=1S/C23H23N5O7/c1-13(29)34-20-19(27-17-8-6-5-7-16(17)26-22(27)25-12-24)15-11-14(28(30)31)9-10-18(15)35-23(20,2)21(32-3)33-4/h5-11,19-21H,1-4H3,(H,25,26)/t19-,20+,23-/m0/s1
InChIKeyXKPWICHIZJLXTB-MZKRTTBSSA-N
MW481.47 g/mol
LogP3.13
Rot. Bonds7

About [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate

[(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate (PubChem CID 11409034) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate
PubChem CID11409034
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name[(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](n2c(NC#N)nc3ccccc32)[C@H]1OC(C)=O
InChIInChI=1S/C23H23N5O7/c1-13(29)34-20-19(27-17-8-6-5-7-16(17)26-22(27)25-12-24)15-11-14(28(30)31)9-10-18(15)35-23(20,2)21(32-3)33-4/h5-11,19-21H,1-4H3,(H,25,26)/t19-,20+,23-/m0/s1
InChIKeyXKPWICHIZJLXTB-MZKRTTBSSA-N
XLogP3.13
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate (CID 11409034) is [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate is COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](n2c(NC#N)nc3ccccc32)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is XKPWICHIZJLXTB-MZKRTTBSSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-13(29)34-20-19(27-17-8-6-5-7-16(17)26-22(27)25-12-24)15-11-14(28(30)31)9-10-18(15)35-23(20,2)21(32-3)33-4/h5-11,19-21H,1-4H3,(H,25,26)/t19-,20+,23-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate?
[(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 481.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-[2-(cyanoamino)benzimidazol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 11409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).