(1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H21N5O — CID 56905878

IUPAC(1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc2c(c(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)n1)CNC2
InChIInChI=1S/C18H21N5O/c1-11-20-15-7-19-6-14(15)18(21-11)22-8-12-5-13(10-22)16-3-2-4-17(24)23(16)9-12/h2-4,12-13,19H,5-10H2,1H3/t12-,13-/m0/s1
InChIKeyKZXXKBMVUQAWNT-STQMWFEESA-N
MW323.40 g/mol
LogP1.17
Rot. Bonds1

About (1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 56905878) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-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-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID56905878
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc2c(c(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)n1)CNC2
InChIInChI=1S/C18H21N5O/c1-11-20-15-7-19-6-14(15)18(21-11)22-8-12-5-13(10-22)16-3-2-4-17(24)23(16)9-12/h2-4,12-13,19H,5-10H2,1H3/t12-,13-/m0/s1
InChIKeyKZXXKBMVUQAWNT-STQMWFEESA-N
XLogP1.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-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

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-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-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 56905878) is (1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-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-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-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-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nc2c(c(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)n1)CNC2.
What is the InChIKey of (1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KZXXKBMVUQAWNT-STQMWFEESA-N. The full InChI is InChI=1S/C18H21N5O/c1-11-20-15-7-19-6-14(15)18(21-11)22-8-12-5-13(10-22)16-3-2-4-17(24)23(16)9-12/h2-4,12-13,19H,5-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 323.40 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 56905878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).