(2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H32N6O3 — CID 134804116

IUPAC(2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1cc(C(=O)N2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)n(C)n1
InChIInChI=1S/C22H32N6O3/c1-15-10-19(24(2)23-15)21(30)25-6-8-26(9-7-25)22(31)27-12-16-11-17(14-27)18-4-3-5-20(29)28(18)13-16/h10,16-18H,3-9,11-14H2,1-2H3/t16?,17?,18-/m1/s1
InChIKeyWTXSIDUGKRVXAP-DAWZGUTISA-N
MW428.54 g/mol
LogP0.94
Rot. Bonds1

About (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804116) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804116
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name(2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1cc(C(=O)N2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)n(C)n1
InChIInChI=1S/C22H32N6O3/c1-15-10-19(24(2)23-15)21(30)25-6-8-26(9-7-25)22(31)27-12-16-11-17(14-27)18-4-3-5-20(29)28(18)13-16/h10,16-18H,3-9,11-14H2,1-2H3/t16?,17?,18-/m1/s1
InChIKeyWTXSIDUGKRVXAP-DAWZGUTISA-N
XLogP0.94
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804116) is (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1cc(C(=O)N2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)n(C)n1.
What is the InChIKey of (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is WTXSIDUGKRVXAP-DAWZGUTISA-N. The full InChI is InChI=1S/C22H32N6O3/c1-15-10-19(24(2)23-15)21(30)25-6-8-26(9-7-25)22(31)27-12-16-11-17(14-27)18-4-3-5-20(29)28(18)13-16/h10,16-18H,3-9,11-14H2,1-2H3/t16?,17?,18-/m1/s1.
What are the key properties of (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 428.54 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).