[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone

C22H31N3O — CID 98298028

IUPAC[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCN(c3cc(C)nc(C)c3)CC1)C2
InChIInChI=1S/C22H31N3O/c1-15-12-19(13-16(2)23-15)24-8-10-25(11-9-24)20(26)22-7-6-18(14-22)21(4,5)17(22)3/h12-13,18H,3,6-11,14H2,1-2,4-5H3/t18-,22+/m0/s1
InChIKeyAMTWHPCSLUJXQW-PGRDOPGGSA-N
MW353.51 g/mol
LogP3.73
Rot. Bonds2

About [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone

[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone (PubChem CID 98298028) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone
PubChem CID98298028
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCN(c3cc(C)nc(C)c3)CC1)C2
InChIInChI=1S/C22H31N3O/c1-15-12-19(13-16(2)23-15)24-8-10-25(11-9-24)20(26)22-7-6-18(14-22)21(4,5)17(22)3/h12-13,18H,3,6-11,14H2,1-2,4-5H3/t18-,22+/m0/s1
InChIKeyAMTWHPCSLUJXQW-PGRDOPGGSA-N
XLogP3.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone
CID 7366977
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
[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 51592613
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
(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
(1R,4R)-N-(3,5-dimethylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 830300
(1R,4S)-N-hydroxy-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 99983687
(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 46972679
(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 50898143
(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98468531

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [(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) is [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone is C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCN(c3cc(C)nc(C)c3)CC1)C2.
What is the InChIKey of [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is AMTWHPCSLUJXQW-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H31N3O/c1-15-12-19(13-16(2)23-15)24-8-10-25(11-9-24)20(26)22-7-6-18(14-22)21(4,5)17(22)3/h12-13,18H,3,6-11,14H2,1-2,4-5H3/t18-,22+/m0/s1.
What are the key properties of [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone?
[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 353.51 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 98298028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).