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

C35H36N4O4 — CID 69415662

IUPAC(2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
SMILESCCCCc1cccc([C@@]23c4ccccc4N(Cc4ccc(OC)cc4)C(=O)CN2C(=O)[C@H]3Oc2nc(C)cc(C)n2)c1
InChIInChI=1S/C35H36N4O4/c1-5-6-10-25-11-9-12-27(20-25)35-29-13-7-8-14-30(29)38(21-26-15-17-28(42-4)18-16-26)31(40)22-39(35)33(41)32(35)43-34-36-23(2)19-24(3)37-34/h7-9,11-20,32H,5-6,10,21-22H2,1-4H3/t32-,35+/m1/s1
InChIKeyAOTCQGYLQJOPQS-LDNVYYCDSA-N
MW576.70 g/mol
LogP5.52
Rot. Bonds9

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

(2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (PubChem CID 69415662) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.

Molecular Properties

Compound Name(2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
PubChem CID69415662
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name(2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
SMILESCCCCc1cccc([C@@]23c4ccccc4N(Cc4ccc(OC)cc4)C(=O)CN2C(=O)[C@H]3Oc2nc(C)cc(C)n2)c1
InChIInChI=1S/C35H36N4O4/c1-5-6-10-25-11-9-12-27(20-25)35-29-13-7-8-14-30(29)38(21-26-15-17-28(42-4)18-16-26)31(40)22-39(35)33(41)32(35)43-34-36-23(2)19-24(3)37-34/h7-9,11-20,32H,5-6,10,21-22H2,1-4H3/t32-,35+/m1/s1
InChIKeyAOTCQGYLQJOPQS-LDNVYYCDSA-N
XLogP5.52
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-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 (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The IUPAC name of (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (CID 69415662) is (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.
What is the SMILES notation for (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The canonical SMILES for (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is CCCCc1cccc([C@@]23c4ccccc4N(Cc4ccc(OC)cc4)C(=O)CN2C(=O)[C@H]3Oc2nc(C)cc(C)n2)c1.
What is the InChIKey of (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The InChIKey is AOTCQGYLQJOPQS-LDNVYYCDSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-5-6-10-25-11-9-12-27(20-25)35-29-13-7-8-14-30(29)38(21-26-15-17-28(42-4)18-16-26)31(40)22-39(35)33(41)32(35)43-34-36-23(2)19-24(3)37-34/h7-9,11-20,32H,5-6,10,21-22H2,1-4H3/t32-,35+/m1/s1.
What are the key properties of (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
(2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione has a molecular weight of 576.70 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-butylphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is sourced from PubChem (CID 69415662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).