(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C16H16N6O — CID 98197711

IUPAC(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C16H16N6O/c23-14-3-1-2-13-11-4-10(7-22(13)14)6-21(8-11)16-12-5-19-20-15(12)17-9-18-16/h1-3,5,9-11H,4,6-8H2,(H,17,18,19,20)/t10-,11-/m0/s1
InChIKeyVBMWUVSZOVYKTE-QWRGUYRKSA-N
MW308.34 g/mol
LogP1.14
Rot. Bonds1

About (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98197711) has the molecular formula C16H16N6O and a molecular weight of 308.34 g/mol. Its IUPAC name is (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98197711
Molecular FormulaC16H16N6O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C16H16N6O/c23-14-3-1-2-13-11-4-10(7-22(13)14)6-21(8-11)16-12-5-19-20-15(12)17-9-18-16/h1-3,5,9-11H,4,6-8H2,(H,17,18,19,20)/t10-,11-/m0/s1
InChIKeyVBMWUVSZOVYKTE-QWRGUYRKSA-N
XLogP1.14
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99978824
(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50953502
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
4-oxo-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 23945662
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1S,9S)-11-(4-pyridin-3-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 72879253
(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50979100
2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
CID 163086005
(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7258556
N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide
CID 98201867

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98197711) is (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(c2ncnc3[nH]ncc23)C1.
What is the InChIKey of (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VBMWUVSZOVYKTE-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H16N6O/c23-14-3-1-2-13-11-4-10(7-22(13)14)6-21(8-11)16-12-5-19-20-15(12)17-9-18-16/h1-3,5,9-11H,4,6-8H2,(H,17,18,19,20)/t10-,11-/m0/s1.
What are the key properties of (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 308.34 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98197711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).