[(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate

C28H33N3O7 — CID 163087837

IUPAC[(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate
SMILESC/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C
InChIInChI=1S/C28H33N3O7/c1-5-16(7-8-30-4)27(35)37-21-13-18-24(34)23-20(33)12-17(14-32)36-26(23)19(25(18)38-28(21,2)3)10-15-6-9-31-22(29)11-15/h5-6,9,11-12,21,30,32,34H,7-8,10,13-14H2,1-4H3,(H2,29,31)/b16-5-/t21-/m1/s1
InChIKeyCOFRCQCMDYJBLZ-QCAOPDAVSA-N
MW523.59 g/mol
LogP2.74
Rot. Bonds8

About [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate

[(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate (PubChem CID 163087837) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate.

Molecular Properties

Compound Name[(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate
PubChem CID163087837
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Name[(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate
SMILESC/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C
InChIInChI=1S/C28H33N3O7/c1-5-16(7-8-30-4)27(35)37-21-13-18-24(34)23-20(33)12-17(14-32)36-26(23)19(25(18)38-28(21,2)3)10-15-6-9-31-22(29)11-15/h5-6,9,11-12,21,30,32,34H,7-8,10,13-14H2,1-4H3,(H2,29,31)/b16-5-/t21-/m1/s1
InChIKeyCOFRCQCMDYJBLZ-QCAOPDAVSA-N
XLogP2.74
TPSA157.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate?
The IUPAC name of [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate (CID 163087837) is [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate.
What is the SMILES notation for [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate?
The canonical SMILES for [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate is C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C.
What is the InChIKey of [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate?
The InChIKey is COFRCQCMDYJBLZ-QCAOPDAVSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-5-16(7-8-30-4)27(35)37-21-13-18-24(34)23-20(33)12-17(14-32)36-26(23)19(25(18)38-28(21,2)3)10-15-6-9-31-22(29)11-15/h5-6,9,11-12,21,30,32,34H,7-8,10,13-14H2,1-4H3,(H2,29,31)/b16-5-/t21-/m1/s1.
What are the key properties of [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate?
[(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate has a molecular weight of 523.59 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-10-[(2-amino-4-pyridinyl)methyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-[2-(methylamino)ethyl]but-2-enoate is sourced from PubChem (CID 163087837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).