(1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H27N5O2 — CID 164694071

IUPAC(1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4[nH]c(C)cc4n3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H27N5O2/c1-3-5-18-15-9-16(19-6-4-7-21(28)26(18)19)12-25(11-15)13-17-10-22(29)27-20(23-17)8-14(2)24-27/h4,6-8,10,15-16,18,24H,3,5,9,11-13H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyOCPSJSPEQLLESU-JZXOWHBKSA-N
MW393.49 g/mol
LogP2.45
Rot. Bonds4

About (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164694071) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164694071
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4[nH]c(C)cc4n3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H27N5O2/c1-3-5-18-15-9-16(19-6-4-7-21(28)26(18)19)12-25(11-15)13-17-10-22(29)27-20(23-17)8-14(2)24-27/h4,6-8,10,15-16,18,24H,3,5,9,11-13H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyOCPSJSPEQLLESU-JZXOWHBKSA-N
XLogP2.45
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164694071) is (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4[nH]c(C)cc4n3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OCPSJSPEQLLESU-JZXOWHBKSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-5-18-15-9-16(19-6-4-7-21(28)26(18)19)12-25(11-15)13-17-10-22(29)27-20(23-17)8-14(2)24-27/h4,6-8,10,15-16,18,24H,3,5,9,11-13H2,1-2H3/t15-,16+,18-/m0/s1.
What are the key properties of (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 393.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164694071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).