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

C21H28N2O2 — CID 98115733

IUPAC(1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@]2(C(=O)N3CCN(c4ccccc4)CC3)CC[C@]1(C)C(=O)C2
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/t20-,21-/m1/s1
InChIKeyQZDBSYJVXULQID-NHCUHLMSSA-N
MW340.47 g/mol
LogP3.12
Rot. Bonds2

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

(1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 98115733) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID98115733
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@]2(C(=O)N3CCN(c4ccccc4)CC3)CC[C@]1(C)C(=O)C2
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/t20-,21-/m1/s1
InChIKeyQZDBSYJVXULQID-NHCUHLMSSA-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

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

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Related Compounds

(1R,4S)-1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 882253
(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 6542196
(1R,4R)-4,7,7-trimethyl-3-oxo-N,N-diphenylbicyclo[2.2.1]heptane-1-carboxamide
CID 50937528
(1-phenylcyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 4048114
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138014
(1R,4S)-N-(2-ethylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 830270
(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98208860
(1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 7082369
[(2S)-2,4-dimethylmorpholin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 95839236
[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone
CID 7366977
[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
CID 5156564
N'-(2-methoxybenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728349

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 98115733) is (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is CC1(C)[C@]2(C(=O)N3CCN(c4ccccc4)CC3)CC[C@]1(C)C(=O)C2.
What is the InChIKey of (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is QZDBSYJVXULQID-NHCUHLMSSA-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/t20-,21-/m1/s1.
What are the key properties of (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
(1S,4S)-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 (1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98115733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).