N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide

C40H38N6O6 — CID 67655746

IUPACN-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide
SMILESCOc1cccc(C(OCC2CC(O)C(C(C)=O)N2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C40H38N6O6/c1-26(47)35-32(48)22-30(46(35)45-25-43-34-37(41-24-42-38(34)45)44-39(49)27-14-7-4-8-15-27)23-52-40(28-16-9-5-10-17-28,29-18-11-6-12-19-29)31-20-13-21-33(50-2)36(31)51-3/h4-21,24-25,30,32,35,48H,22-23H2,1-3H3,(H,41,42,44,49)
InChIKeyYLNTUJVPHAKMGT-UHFFFAOYSA-N
MW698.78 g/mol
LogP5.13
Rot. Bonds12

About N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide

N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide (PubChem CID 67655746) has the molecular formula C40H38N6O6 and a molecular weight of 698.78 g/mol. Its IUPAC name is N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide
PubChem CID67655746
Molecular FormulaC40H38N6O6
Molecular Weight698.78 g/mol
Exact Mass698.29
IUPAC NameN-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide
SMILESCOc1cccc(C(OCC2CC(O)C(C(C)=O)N2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C40H38N6O6/c1-26(47)35-32(48)22-30(46(35)45-25-43-34-37(41-24-42-38(34)45)44-39(49)27-14-7-4-8-15-27)23-52-40(28-16-9-5-10-17-28,29-18-11-6-12-19-29)31-20-13-21-33(50-2)36(31)51-3/h4-21,24-25,30,32,35,48H,22-23H2,1-3H3,(H,41,42,44,49)
InChIKeyYLNTUJVPHAKMGT-UHFFFAOYSA-N
XLogP5.13
TPSA140.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one
CID 67655154
N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 53249237
N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142650677
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide
CID 158644304
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 139886209
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
CID 14656958
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 140943592
N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 57292552

Frequently Asked Questions

What is the IUPAC name of N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide (CID 67655746) is N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide is COc1cccc(C(OCC2CC(O)C(C(C)=O)N2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide?
The InChIKey is YLNTUJVPHAKMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O6/c1-26(47)35-32(48)22-30(46(35)45-25-43-34-37(41-24-42-38(34)45)44-39(49)27-14-7-4-8-15-27)23-52-40(28-16-9-5-10-17-28,29-18-11-6-12-19-29)31-20-13-21-33(50-2)36(31)51-3/h4-21,24-25,30,32,35,48H,22-23H2,1-3H3,(H,41,42,44,49).
What are the key properties of N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide?
N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide has a molecular weight of 698.78 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]purin-6-yl]benzamide is sourced from PubChem (CID 67655746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).