(2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione

C26H22N6O5 — CID 67478522

IUPAC(2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione
SMILESCOc1ncc(-c2nccc3c4c([nH]c23)[C@@H]2CN(C(=O)c3ccccc3)CCN2C(=O)C4=O)c(OC)n1
InChIInChI=1S/C26H22N6O5/c1-36-23-16(12-28-26(30-23)37-2)19-20-15(8-9-27-19)18-21(29-20)17-13-31(10-11-32(17)25(35)22(18)33)24(34)14-6-4-3-5-7-14/h3-9,12,17,29H,10-11,13H2,1-2H3/t17-/m0/s1
InChIKeyMGUIPELUHBOOPI-KRWDZBQOSA-N
MW498.50 g/mol
LogP2.26
Rot. Bonds4

About (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione

(2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione (PubChem CID 67478522) has the molecular formula C26H22N6O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione.

Molecular Properties

Compound Name(2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione
PubChem CID67478522
Molecular FormulaC26H22N6O5
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name(2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione
SMILESCOc1ncc(-c2nccc3c4c([nH]c23)[C@@H]2CN(C(=O)c3ccccc3)CCN2C(=O)C4=O)c(OC)n1
InChIInChI=1S/C26H22N6O5/c1-36-23-16(12-28-26(30-23)37-2)19-20-15(8-9-27-19)18-21(29-20)17-13-31(10-11-32(17)25(35)22(18)33)24(34)14-6-4-3-5-7-14/h3-9,12,17,29H,10-11,13H2,1-2H3/t17-/m0/s1
InChIKeyMGUIPELUHBOOPI-KRWDZBQOSA-N
XLogP2.26
TPSA130.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione with MolForge

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Related Compounds

(2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione
CID 67478544
4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid
CID 67478561
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 59693825
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 58270141
(3S)-1-benzoyl-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-3-sulfonamide
CID 97344312
(2-methoxypyrimidin-5-yl)-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95226344
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
CID 24748869
(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856747
[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 44783482
1-benzoyl-N-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-sulfonamide
CID 75474412
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione?
The IUPAC name of (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione (CID 67478522) is (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione.
What is the SMILES notation for (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione?
The canonical SMILES for (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione is COc1ncc(-c2nccc3c4c([nH]c23)[C@@H]2CN(C(=O)c3ccccc3)CCN2C(=O)C4=O)c(OC)n1.
What is the InChIKey of (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione?
The InChIKey is MGUIPELUHBOOPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22N6O5/c1-36-23-16(12-28-26(30-23)37-2)19-20-15(8-9-27-19)18-21(29-20)17-13-31(10-11-32(17)25(35)22(18)33)24(34)14-6-4-3-5-7-14/h3-9,12,17,29H,10-11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione?
(2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione has a molecular weight of 498.50 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione is sourced from PubChem (CID 67478522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).