3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one

C20H23N3O5 — CID 11176610

IUPAC3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one
SMILESCOC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](n2c(=O)[nH]c3ccccc32)[C@H]1O
InChIInChI=1S/C20H23N3O5/c1-20(18(26-2)27-3)17(24)16(12-10-11(21)8-9-15(12)28-20)23-14-7-5-4-6-13(14)22-19(23)25/h4-10,16-18,24H,21H2,1-3H3,(H,22,25)/t16-,17+,20-/m0/s1
InChIKeyPRQZFTAPRNCRHH-QKLQHJQFSA-N
MW385.42 g/mol
LogP1.63
Rot. Bonds4

About 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one

3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one (PubChem CID 11176610) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one
PubChem CID11176610
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one
SMILESCOC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](n2c(=O)[nH]c3ccccc32)[C@H]1O
InChIInChI=1S/C20H23N3O5/c1-20(18(26-2)27-3)17(24)16(12-10-11(21)8-9-15(12)28-20)23-14-7-5-4-6-13(14)22-19(23)25/h4-10,16-18,24H,21H2,1-3H3,(H,22,25)/t16-,17+,20-/m0/s1
InChIKeyPRQZFTAPRNCRHH-QKLQHJQFSA-N
XLogP1.63
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one (CID 11176610) is 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one is COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](n2c(=O)[nH]c3ccccc32)[C@H]1O.
What is the InChIKey of 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PRQZFTAPRNCRHH-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-20(18(26-2)27-3)17(24)16(12-10-11(21)8-9-15(12)28-20)23-14-7-5-4-6-13(14)22-19(23)25/h4-10,16-18,24H,21H2,1-3H3,(H,22,25)/t16-,17+,20-/m0/s1.
What are the key properties of 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one?
3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one has a molecular weight of 385.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11176610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).