(2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H33N5O2 — CID 134804268

IUPAC(2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1nccc1C(=O)N1CCC(N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C22H33N5O2/c1-2-27-20(6-9-23-27)22(29)24-10-7-18(8-11-24)25-13-16-12-17(15-25)19-4-3-5-21(28)26(19)14-16/h6,9,16-19H,2-5,7-8,10-15H2,1H3/t16?,17?,19-/m1/s1
InChIKeyZLDYIPFHHSJDDT-FAFZWHIHSA-N
MW399.54 g/mol
LogP1.84
Rot. Bonds3

About (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804268) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804268
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1nccc1C(=O)N1CCC(N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C22H33N5O2/c1-2-27-20(6-9-23-27)22(29)24-10-7-18(8-11-24)25-13-16-12-17(15-25)19-4-3-5-21(28)26(19)14-16/h6,9,16-19H,2-5,7-8,10-15H2,1H3/t16?,17?,19-/m1/s1
InChIKeyZLDYIPFHHSJDDT-FAFZWHIHSA-N
XLogP1.84
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804268) is (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCn1nccc1C(=O)N1CCC(N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ZLDYIPFHHSJDDT-FAFZWHIHSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-2-27-20(6-9-23-27)22(29)24-10-7-18(8-11-24)25-13-16-12-17(15-25)19-4-3-5-21(28)26(19)14-16/h6,9,16-19H,2-5,7-8,10-15H2,1H3/t16?,17?,19-/m1/s1.
What are the key properties of (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 399.54 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).