[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone

C21H28N2O — CID 7366977

IUPAC[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCN(c3ccccc3)CC1)C2
InChIInChI=1S/C21H28N2O/c1-16-20(2,3)17-9-10-21(16,15-17)19(24)23-13-11-22(12-14-23)18-7-5-4-6-8-18/h4-8,17H,1,9-15H2,2-3H3/t17-,21-/m1/s1
InChIKeyFQCZJYGCHWWGKJ-DYESRHJHSA-N
MW324.47 g/mol
LogP3.72
Rot. Bonds2

About [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone

[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 7366977) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID7366977
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCN(c3ccccc3)CC1)C2
InChIInChI=1S/C21H28N2O/c1-16-20(2,3)17-9-10-21(16,15-17)19(24)23-13-11-22(12-14-23)18-7-5-4-6-8-18/h4-8,17H,1,9-15H2,2-3H3/t17-,21-/m1/s1
InChIKeyFQCZJYGCHWWGKJ-DYESRHJHSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone
CID 98298028
[4-[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 98138238
[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 51592613
ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate
CID 19245320
[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 98138309
6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]methanone
CID 56893919
(1-phenylcyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 4048114
(3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile
CID 98299912
(1R,4S)-N'-[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 99639953
[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 4861784
(1R,4S)-N-hydroxy-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 99983687
cyclohexyl-[4-phenyl-4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]methanone
CID 22241011

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone (CID 7366977) is [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone is C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCN(c3ccccc3)CC1)C2.
What is the InChIKey of [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is FQCZJYGCHWWGKJ-DYESRHJHSA-N. The full InChI is InChI=1S/C21H28N2O/c1-16-20(2,3)17-9-10-21(16,15-17)19(24)23-13-11-22(12-14-23)18-7-5-4-6-8-18/h4-8,17H,1,9-15H2,2-3H3/t17-,21-/m1/s1.
What are the key properties of [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone?
[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 324.47 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 7366977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).