3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one

C39H40N4O7 — CID 67655154

IUPAC3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one
SMILESCOc1cccc(C(OCC2CC(O)C(C(C)=O)N2N2C=CC(N)(C(=O)c3ccccc3)NC2=O)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C39H40N4O7/c1-26(44)34-32(45)24-30(43(34)42-23-22-38(40,41-37(42)47)36(46)27-14-7-4-8-15-27)25-50-39(28-16-9-5-10-17-28,29-18-11-6-12-19-29)31-20-13-21-33(48-2)35(31)49-3/h4-23,30,32,34,45H,24-25,40H2,1-3H3,(H,41,47)
InChIKeyZPFNQEITDYDUAK-UHFFFAOYSA-N
MW676.77 g/mol
LogP4.40
Rot. Bonds12

About 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one

3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one (PubChem CID 67655154) has the molecular formula C39H40N4O7 and a molecular weight of 676.77 g/mol. Its IUPAC name is 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one
PubChem CID67655154
Molecular FormulaC39H40N4O7
Molecular Weight676.77 g/mol
Exact Mass676.29
IUPAC Name3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one
SMILESCOc1cccc(C(OCC2CC(O)C(C(C)=O)N2N2C=CC(N)(C(=O)c3ccccc3)NC2=O)(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C39H40N4O7/c1-26(44)34-32(45)24-30(43(34)42-23-22-38(40,41-37(42)47)36(46)27-14-7-4-8-15-27)25-50-39(28-16-9-5-10-17-28,29-18-11-6-12-19-29)31-20-13-21-33(48-2)35(31)49-3/h4-23,30,32,34,45H,24-25,40H2,1-3H3,(H,41,47)
InChIKeyZPFNQEITDYDUAK-UHFFFAOYSA-N
XLogP4.40
TPSA143.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.77
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one?
The IUPAC name of 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one (CID 67655154) is 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one.
What is the SMILES notation for 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one?
The canonical SMILES for 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one is COc1cccc(C(OCC2CC(O)C(C(C)=O)N2N2C=CC(N)(C(=O)c3ccccc3)NC2=O)(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one?
The InChIKey is ZPFNQEITDYDUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O7/c1-26(44)34-32(45)24-30(43(34)42-23-22-38(40,41-37(42)47)36(46)27-14-7-4-8-15-27)25-50-39(28-16-9-5-10-17-28,29-18-11-6-12-19-29)31-20-13-21-33(48-2)35(31)49-3/h4-23,30,32,34,45H,24-25,40H2,1-3H3,(H,41,47).
What are the key properties of 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one?
3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one has a molecular weight of 676.77 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-5-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-3-hydroxypyrrolidin-1-yl]-6-amino-6-benzoyl-1H-pyrimidin-2-one is sourced from PubChem (CID 67655154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).