4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H38N6O4 — CID 118288047

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Oc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C28H38N6O4/c1-5-21-27(36)33(3)22-17-29-28(31-25(22)34(21)20-8-6-7-9-20)38-23-11-10-18(16-24(23)37-4)26(35)30-19-12-14-32(2)15-13-19/h10-11,16-17,19-21H,5-9,12-15H2,1-4H3,(H,30,35)/t21-/m1/s1
InChIKeyMLSIWMLVUIWYLH-OAQYLSRUSA-N
MW522.65 g/mol
LogP3.61
Rot. Bonds7

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 118288047) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID118288047
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Oc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C28H38N6O4/c1-5-21-27(36)33(3)22-17-29-28(31-25(22)34(21)20-8-6-7-9-20)38-23-11-10-18(16-24(23)37-4)26(35)30-19-12-14-32(2)15-13-19/h10-11,16-17,19-21H,5-9,12-15H2,1-4H3,(H,30,35)/t21-/m1/s1
InChIKeyMLSIWMLVUIWYLH-OAQYLSRUSA-N
XLogP3.61
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 118288047) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Oc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is MLSIWMLVUIWYLH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-5-21-27(36)33(3)22-17-29-28(31-25(22)34(21)20-8-6-7-9-20)38-23-11-10-18(16-24(23)37-4)26(35)30-19-12-14-32(2)15-13-19/h10-11,16-17,19-21H,5-9,12-15H2,1-4H3,(H,30,35)/t21-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 522.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 118288047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).