1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

C21H28N2O2 — CID 661190

IUPAC1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCN(c4ccccc4)CC3)(CC1=O)C2(C)C
InChIInChI=1S/C21H28N2O2/c1-19(2)20(3)9-10-21(19,15-17(20)24)18(25)23-13-11-22(12-14-23)16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKeyQZDBSYJVXULQID-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.12
Rot. Bonds2

About 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 661190) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID661190
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCN(c4ccccc4)CC3)(CC1=O)C2(C)C
InChIInChI=1S/C21H28N2O2/c1-19(2)20(3)9-10-21(19,15-17(20)24)18(25)23-13-11-22(12-14-23)16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKeyQZDBSYJVXULQID-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 661190) is 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)N3CCN(c4ccccc4)CC3)(CC1=O)C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is QZDBSYJVXULQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-19(2)20(3)9-10-21(19,15-17(20)24)18(25)23-13-11-22(12-14-23)16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3.
What are the key properties of 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 661190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).