(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C27H32N2O7 — CID 162794005

IUPAC(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@@H](O)[C@@H](Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C27H32N2O7/c1-35-24-13-16(4-8-22(24)32)3-6-20(30)19(11-18-9-10-29-26(28)15-18)21(31)7-5-17-12-23(33)27(34)25(14-17)36-2/h4,8-10,12-15,19-20,30,32-34H,3,5-7,11H2,1-2H3,(H2,28,29)/t19-,20-/m1/s1
InChIKeyLMHUAZMRTQSLSI-WOJBJXKFSA-N
MW496.56 g/mol
LogP3.15
Rot. Bonds12

About (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 162794005) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID162794005
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@@H](O)[C@@H](Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C27H32N2O7/c1-35-24-13-16(4-8-22(24)32)3-6-20(30)19(11-18-9-10-29-26(28)15-18)21(31)7-5-17-12-23(33)27(34)25(14-17)36-2/h4,8-10,12-15,19-20,30,32-34H,3,5-7,11H2,1-2H3,(H2,28,29)/t19-,20-/m1/s1
InChIKeyLMHUAZMRTQSLSI-WOJBJXKFSA-N
XLogP3.15
TPSA155.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-4-pyridinyl)methyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794807
5-(2-amino-4-pyridinyl)-1-(3,4-dihydroxy-5-methoxyphenyl)-4-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-8-methoxyoctan-3-one
CID 162794809
4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163093853
(4R,5R)-4-[(1S,2R,3S)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794792
4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163117694
1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one
CID 162811405
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
(4R,5R)-4-[(1R,2R,3R)-1-(2-amino-4-pyridinyl)-3-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163087906
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one
CID 162974507

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 162794005) is (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CC[C@@H](O)[C@@H](Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O.
What is the InChIKey of (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is LMHUAZMRTQSLSI-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-35-24-13-16(4-8-22(24)32)3-6-20(30)19(11-18-9-10-29-26(28)15-18)21(31)7-5-17-12-23(33)27(34)25(14-17)36-2/h4,8-10,12-15,19-20,30,32-34H,3,5-7,11H2,1-2H3,(H2,28,29)/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 496.56 g/mol, XLogP of 3.15, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 162794005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).