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

C19H21N5O2 — CID 91841729

IUPAC(1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc2nc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)n2[nH]1
InChIInChI=1S/C19H21N5O2/c1-12-5-17-20-15(7-19(26)24(17)21-12)11-22-8-13-6-14(10-22)16-3-2-4-18(25)23(16)9-13/h2-5,7,13-14,21H,6,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyXAONNAKUCSMXDP-KGLIPLIRSA-N
MW351.41 g/mol
LogP1.11
Rot. Bonds2

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

(1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 91841729) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID91841729
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc2nc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)n2[nH]1
InChIInChI=1S/C19H21N5O2/c1-12-5-17-20-15(7-19(26)24(17)21-12)11-22-8-13-6-14(10-22)16-3-2-4-18(25)23(16)9-13/h2-5,7,13-14,21H,6,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyXAONNAKUCSMXDP-KGLIPLIRSA-N
XLogP1.11
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 91841729) is (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc2nc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)n2[nH]1.
What is the InChIKey of (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XAONNAKUCSMXDP-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12-5-17-20-15(7-19(26)24(17)21-12)11-22-8-13-6-14(10-22)16-3-2-4-18(25)23(16)9-13/h2-5,7,13-14,21H,6,8-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 351.41 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 91841729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).