(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C17H24N4O2 — CID 110195034

IUPAC(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1nccc1C(=O)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C17H24N4O2/c1-2-21-15(6-7-18-21)17(23)19-9-12-8-13(11-19)14-4-3-5-16(22)20(14)10-12/h6-7,12-14H,2-5,8-11H2,1H3/t12-,13-,14-/m1/s1
InChIKeyLNDLPWIGRBOYJW-MGPQQGTHSA-N
MW316.40 g/mol
LogP1.38
Rot. Bonds2

About (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195034) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195034
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1nccc1C(=O)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C17H24N4O2/c1-2-21-15(6-7-18-21)17(23)19-9-12-8-13(11-19)14-4-3-5-16(22)20(14)10-12/h6-7,12-14H,2-5,8-11H2,1H3/t12-,13-,14-/m1/s1
InChIKeyLNDLPWIGRBOYJW-MGPQQGTHSA-N
XLogP1.38
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(1R,2R,9R)-11-(2-ethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
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CID 56868087
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(1S,2S,9R)-11-(2-methylimidazo[1,2-a]pyridine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 70767570

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195034) is (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCn1nccc1C(=O)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is LNDLPWIGRBOYJW-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-21-15(6-7-18-21)17(23)19-9-12-8-13(11-19)14-4-3-5-16(22)20(14)10-12/h6-7,12-14H,2-5,8-11H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 316.40 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).