[(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

C37H44N4O7 — CID 162791737

IUPAC[(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C[C@@H](CCCCC)c1ccc(N)nc1
InChIInChI=1S/C37H44N4O7/c1-5-7-8-9-23(24-10-11-30(38)41-19-24)18-37(4)29(47-36(45)21(3)6-2)17-26-33(44)32-28(43)16-25(20-42)46-35(32)27(34(26)48-37)14-22-12-13-40-31(39)15-22/h6,10-13,15-16,19,23,29,42,44H,5,7-9,14,17-18,20H2,1-4H3,(H2,38,41)(H2,39,40)/b21-6-/t23-,29-,37+/m1/s1
InChIKeyABBGOPVLOSPHJF-JXVGIBGFSA-N
MW656.78 g/mol
LogP5.86
Rot. Bonds12

About [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

[(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162791737) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID162791737
Molecular FormulaC37H44N4O7
Molecular Weight656.78 g/mol
Exact Mass656.32
IUPAC Name[(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C[C@@H](CCCCC)c1ccc(N)nc1
InChIInChI=1S/C37H44N4O7/c1-5-7-8-9-23(24-10-11-30(38)41-19-24)18-37(4)29(47-36(45)21(3)6-2)17-26-33(44)32-28(43)16-25(20-42)46-35(32)27(34(26)48-37)14-22-12-13-40-31(39)15-22/h6,10-13,15-16,19,23,29,42,44H,5,7-9,14,17-18,20H2,1-4H3,(H2,38,41)(H2,39,40)/b21-6-/t23-,29-,37+/m1/s1
InChIKeyABBGOPVLOSPHJF-JXVGIBGFSA-N
XLogP5.86
TPSA184.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-pyridin-4-yl-2,3-dihydrochromen-4-one
CID 168271593
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(pyridin-2-ylamino)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888691
3-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]xanthen-9-one;hydrochloride
CID 145962962
3,5-Dihydroxy-2,2-dimethyl-9-pyridin-4-yl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 170983729
Propyl 4-[7-hydroxy-4-oxo-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399511
3-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]xanthen-9-one
CID 145947060
1-(3,7-Dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
CID 117598165
6-[2-Hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2-methylxanthen-9-one
CID 24795287
1-[4-[(2-Amino-3-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 10990237
ethanol;7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one;dihydrochloride
CID 20548790
7-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,2-dimethyl-3H-chromen-4-one
CID 20548791
2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 22666067

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (CID 162791737) is [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C[C@@H](CCCCC)c1ccc(N)nc1.
What is the InChIKey of [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ABBGOPVLOSPHJF-JXVGIBGFSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-5-7-8-9-23(24-10-11-30(38)41-19-24)18-37(4)29(47-36(45)21(3)6-2)17-26-33(44)32-28(43)16-25(20-42)46-35(32)27(34(26)48-37)14-22-12-13-40-31(39)15-22/h6,10-13,15-16,19,23,29,42,44H,5,7-9,14,17-18,20H2,1-4H3,(H2,38,41)(H2,39,40)/b21-6-/t23-,29-,37+/m1/s1.
What are the key properties of [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?
[(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 656.78 g/mol, XLogP of 5.86, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(2R)-2-(6-amino-3-pyridinyl)heptyl]-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162791737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).