methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate

C20H23N3O4 — CID 86645482

IUPACmethyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate
SMILESCOC(=O)/C1=C/c2c(OC)ncnc2N(Cc2ccc(OC)cc2)CCC1
InChIInChI=1S/C20H23N3O4/c1-25-16-8-6-14(7-9-16)12-23-10-4-5-15(20(24)27-3)11-17-18(23)21-13-22-19(17)26-2/h6-9,11,13H,4-5,10,12H2,1-3H3/b15-11+
InChIKeyFXNOTFVCZJYFPR-RVDMUPIBSA-N
MW369.42 g/mol
LogP2.85
Rot. Bonds5

About methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate

methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate (PubChem CID 86645482) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate
PubChem CID86645482
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namemethyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate
SMILESCOC(=O)/C1=C/c2c(OC)ncnc2N(Cc2ccc(OC)cc2)CCC1
InChIInChI=1S/C20H23N3O4/c1-25-16-8-6-14(7-9-16)12-23-10-4-5-15(20(24)27-3)11-17-18(23)21-13-22-19(17)26-2/h6-9,11,13H,4-5,10,12H2,1-3H3/b15-11+
InChIKeyFXNOTFVCZJYFPR-RVDMUPIBSA-N
XLogP2.85
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate 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 methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate?
The IUPAC name of methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate (CID 86645482) is methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate.
What is the SMILES notation for methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate?
The canonical SMILES for methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate is COC(=O)/C1=C/c2c(OC)ncnc2N(Cc2ccc(OC)cc2)CCC1.
What is the InChIKey of methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate?
The InChIKey is FXNOTFVCZJYFPR-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-25-16-8-6-14(7-9-16)12-23-10-4-5-15(20(24)27-3)11-17-18(23)21-13-22-19(17)26-2/h6-9,11,13H,4-5,10,12H2,1-3H3/b15-11+.
What are the key properties of methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate?
methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-4-methoxy-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylate is sourced from PubChem (CID 86645482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).