(1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C18H24N4O — CID 131841947

IUPAC(1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4ncnc5c4CCC5)C3)CN12
InChIInChI=1S/C18H24N4O/c23-17-6-2-5-16-13-7-12(9-22(16)17)8-21(10-13)18-14-3-1-4-15(14)19-11-20-18/h11-13,16H,1-10H2/t12-,13+,16-/m0/s1
InChIKeyCBQWQVRBHCGDQK-ZENOOKHLSA-N
MW312.42 g/mol
LogP1.80
Rot. Bonds1

About (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 131841947) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID131841947
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4ncnc5c4CCC5)C3)CN12
InChIInChI=1S/C18H24N4O/c23-17-6-2-5-16-13-7-12(9-22(16)17)8-21(10-13)18-14-3-1-4-15(14)19-11-20-18/h11-13,16H,1-10H2/t12-,13+,16-/m0/s1
InChIKeyCBQWQVRBHCGDQK-ZENOOKHLSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 131841947) is (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4ncnc5c4CCC5)C3)CN12.
What is the InChIKey of (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is CBQWQVRBHCGDQK-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H24N4O/c23-17-6-2-5-16-13-7-12(9-22(16)17)8-21(10-13)18-14-3-1-4-15(14)19-11-20-18/h11-13,16H,1-10H2/t12-,13+,16-/m0/s1.
What are the key properties of (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 312.42 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 131841947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).