[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate

C24H28N2O9 — CID 68566872

IUPAC[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1CCc2ccccc2N1[C@@H]1c2cc([N+](=O)[O-])ccc2O[C@](C)(C(OC)OC)[C@H]1O
InChIInChI=1S/C24H28N2O9/c1-24(22(31-2)32-3)21(27)20(16-13-15(26(29)30)10-11-18(16)35-24)25-17-8-6-5-7-14(17)9-12-19(25)34-23(28)33-4/h5-8,10-11,13,19-22,27H,9,12H2,1-4H3/t19-,20+,21-,24-/m0/s1
InChIKeyBGYNSULHQIREHI-XARGGIHNSA-N
MW488.49 g/mol
LogP3.33
Rot. Bonds6

About [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate

[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate (PubChem CID 68566872) has the molecular formula C24H28N2O9 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate
PubChem CID68566872
Molecular FormulaC24H28N2O9
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Name[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1CCc2ccccc2N1[C@@H]1c2cc([N+](=O)[O-])ccc2O[C@](C)(C(OC)OC)[C@H]1O
InChIInChI=1S/C24H28N2O9/c1-24(22(31-2)32-3)21(27)20(16-13-15(26(29)30)10-11-18(16)35-24)25-17-8-6-5-7-14(17)9-12-19(25)34-23(28)33-4/h5-8,10-11,13,19-22,27H,9,12H2,1-4H3/t19-,20+,21-,24-/m0/s1
InChIKeyBGYNSULHQIREHI-XARGGIHNSA-N
XLogP3.33
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

(3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222939
(3S,4R)-4-(diethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222942
(3S,4R)-4-(azepan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222972
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222984
(3S,4R)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222987
(3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222969
(3S,4R)-4-(azocan-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222975
(3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222990
(3S,4R)-2,2-dimethyl-5-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
CID 13223002
KR-31761
CID 10185465
methyl 1-[(2S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate
CID 49824245

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate?
The IUPAC name of [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate (CID 68566872) is [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate.
What is the SMILES notation for [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate?
The canonical SMILES for [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate is COC(=O)O[C@H]1CCc2ccccc2N1[C@@H]1c2cc([N+](=O)[O-])ccc2O[C@](C)(C(OC)OC)[C@H]1O.
What is the InChIKey of [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate?
The InChIKey is BGYNSULHQIREHI-XARGGIHNSA-N. The full InChI is InChI=1S/C24H28N2O9/c1-24(22(31-2)32-3)21(27)20(16-13-15(26(29)30)10-11-18(16)35-24)25-17-8-6-5-7-14(17)9-12-19(25)34-23(28)33-4/h5-8,10-11,13,19-22,27H,9,12H2,1-4H3/t19-,20+,21-,24-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate?
[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate has a molecular weight of 488.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate is sourced from PubChem (CID 68566872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).