(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one

C39H42N2O8 — CID 163150253

IUPAC(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one
SMILESCOc1cc(CCC(=O)[C@H](CC2=CCNC(Nc3ccc4cc(O)ccc4c3)=C2)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O
InChIInChI=1S/C39H42N2O8/c1-48-36-19-23(18-35(46)38(36)47)4-11-32(43)31(33(44)12-7-25-8-13-34(45)39-30(25)3-2-16-49-39)17-24-14-15-40-37(20-24)41-28-9-5-27-22-29(42)10-6-26(27)21-28/h5-6,8-10,13-14,18-22,31,33,40-42,44-47H,2-4,7,11-12,15-17H2,1H3/t31-,33+/m0/s1
InChIKeyNBRULCIEXHJJKB-CQTOTRCISA-N
MW666.77 g/mol
LogP5.98
Rot. Bonds13

About (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one

(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one (PubChem CID 163150253) has the molecular formula C39H42N2O8 and a molecular weight of 666.77 g/mol. Its IUPAC name is (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one.

Molecular Properties

Compound Name(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one
PubChem CID163150253
Molecular FormulaC39H42N2O8
Molecular Weight666.77 g/mol
Exact Mass666.29
IUPAC Name(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one
SMILESCOc1cc(CCC(=O)[C@H](CC2=CCNC(Nc3ccc4cc(O)ccc4c3)=C2)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O
InChIInChI=1S/C39H42N2O8/c1-48-36-19-23(18-35(46)38(36)47)4-11-32(43)31(33(44)12-7-25-8-13-34(45)39-30(25)3-2-16-49-39)17-24-14-15-40-37(20-24)41-28-9-5-27-22-29(42)10-6-26(27)21-28/h5-6,8-10,13-14,18-22,31,33,40-42,44-47H,2-4,7,11-12,15-17H2,1H3/t31-,33+/m0/s1
InChIKeyNBRULCIEXHJJKB-CQTOTRCISA-N
XLogP5.98
TPSA160.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 55.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one
CID 163165454
(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(4R)-4-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]spiro[4.4]nonan-4-yl]heptan-3-one
CID 163165455
(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-[(1S,2R,3R)-3-hydroxy-1-[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163127420
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
(5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one
CID 162839742
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
(15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one
CID 162810455
(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
4-benzyl-1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163093853
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
(4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163178772

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one?
The IUPAC name of (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one (CID 163150253) is (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one.
What is the SMILES notation for (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one?
The canonical SMILES for (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one is COc1cc(CCC(=O)[C@H](CC2=CCNC(Nc3ccc4cc(O)ccc4c3)=C2)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O.
What is the InChIKey of (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one?
The InChIKey is NBRULCIEXHJJKB-CQTOTRCISA-N. The full InChI is InChI=1S/C39H42N2O8/c1-48-36-19-23(18-35(46)38(36)47)4-11-32(43)31(33(44)12-7-25-8-13-34(45)39-30(25)3-2-16-49-39)17-24-14-15-40-37(20-24)41-28-9-5-27-22-29(42)10-6-26(27)21-28/h5-6,8-10,13-14,18-22,31,33,40-42,44-47H,2-4,7,11-12,15-17H2,1H3/t31-,33+/m0/s1.
What are the key properties of (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one?
(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one has a molecular weight of 666.77 g/mol, XLogP of 5.98, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one is sourced from PubChem (CID 163150253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).