(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione

C30H34N4O4 — CID 90837869

IUPAC(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
SMILESCCCCC[C@]12c3ccccc3N(Cc3ccc(OC)cc3)C(=O)CN1C(=O)[C@H]2Oc1nc(C)cc(C)n1
InChIInChI=1S/C30H34N4O4/c1-5-6-9-16-30-24-10-7-8-11-25(24)33(18-22-12-14-23(37-4)15-13-22)26(35)19-34(30)28(36)27(30)38-29-31-20(2)17-21(3)32-29/h7-8,10-15,17,27H,5-6,9,16,18-19H2,1-4H3/t27-,30-/m1/s1
InChIKeyVASHMJNWGYFMRN-POURPWNDSA-N
MW514.63 g/mol
LogP4.71
Rot. Bonds9

About (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione

(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (PubChem CID 90837869) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.

Molecular Properties

Compound Name(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
PubChem CID90837869
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
SMILESCCCCC[C@]12c3ccccc3N(Cc3ccc(OC)cc3)C(=O)CN1C(=O)[C@H]2Oc1nc(C)cc(C)n1
InChIInChI=1S/C30H34N4O4/c1-5-6-9-16-30-24-10-7-8-11-25(24)33(18-22-12-14-23(37-4)15-13-22)26(35)19-34(30)28(36)27(30)38-29-31-20(2)17-21(3)32-29/h7-8,10-15,17,27H,5-6,9,16,18-19H2,1-4H3/t27-,30-/m1/s1
InChIKeyVASHMJNWGYFMRN-POURPWNDSA-N
XLogP4.71
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione 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 (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The IUPAC name of (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (CID 90837869) is (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.
What is the SMILES notation for (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The canonical SMILES for (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is CCCCC[C@]12c3ccccc3N(Cc3ccc(OC)cc3)C(=O)CN1C(=O)[C@H]2Oc1nc(C)cc(C)n1.
What is the InChIKey of (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The InChIKey is VASHMJNWGYFMRN-POURPWNDSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-5-6-9-16-30-24-10-7-8-11-25(24)33(18-22-12-14-23(37-4)15-13-22)26(35)19-34(30)28(36)27(30)38-29-31-20(2)17-21(3)32-29/h7-8,10-15,17,27H,5-6,9,16,18-19H2,1-4H3/t27-,30-/m1/s1.
What are the key properties of (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
(2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione has a molecular weight of 514.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-pentyl-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is sourced from PubChem (CID 90837869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).