1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine

C22H25N5O7 — CID 71449098

IUPAC1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(=N/[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@H]2O)NC#N)cc1
InChIInChI=1S/C22H25N5O7/c1-22(20(32-3)33-4)19(28)18(16-11-14(27(29)30)7-10-17(16)34-22)26-21(24-12-23)25-13-5-8-15(31-2)9-6-13/h5-11,18-20,28H,1-4H3,(H2,24,25,26)/t18-,19-,22+/m0/s1
InChIKeyQQALSVOYXYXHEY-CNNODRBYSA-N
MW471.47 g/mol
LogP2.31
Rot. Bonds7

About 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine

1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine (PubChem CID 71449098) has the molecular formula C22H25N5O7 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine
PubChem CID71449098
Molecular FormulaC22H25N5O7
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Name1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(=N/[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@H]2O)NC#N)cc1
InChIInChI=1S/C22H25N5O7/c1-22(20(32-3)33-4)19(28)18(16-11-14(27(29)30)7-10-17(16)34-22)26-21(24-12-23)25-13-5-8-15(31-2)9-6-13/h5-11,18-20,28H,1-4H3,(H2,24,25,26)/t18-,19-,22+/m0/s1
InChIKeyQQALSVOYXYXHEY-CNNODRBYSA-N
XLogP2.31
TPSA160.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine?
The IUPAC name of 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine (CID 71449098) is 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine is COc1ccc(N/C(=N/[C@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@H]2O)NC#N)cc1.
What is the InChIKey of 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine?
The InChIKey is QQALSVOYXYXHEY-CNNODRBYSA-N. The full InChI is InChI=1S/C22H25N5O7/c1-22(20(32-3)33-4)19(28)18(16-11-14(27(29)30)7-10-17(16)34-22)26-21(24-12-23)25-13-5-8-15(31-2)9-6-13/h5-11,18-20,28H,1-4H3,(H2,24,25,26)/t18-,19-,22+/m0/s1.
What are the key properties of 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine?
1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine has a molecular weight of 471.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 71449098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).