(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide

C17H22N2O — CID 98086101

IUPAC(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1cccnc1)C2
InChIInChI=1S/C17H22N2O/c1-12-16(2,3)14-6-7-17(12,9-14)15(20)19-11-13-5-4-8-18-10-13/h4-5,8,10,14H,1,6-7,9,11H2,2-3H3,(H,19,20)/t14-,17+/m1/s1
InChIKeySMDYRFAVSWONNF-PBHICJAKSA-N
MW270.38 g/mol
LogP3.08
Rot. Bonds3

About (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98086101) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98086101
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1cccnc1)C2
InChIInChI=1S/C17H22N2O/c1-12-16(2,3)14-6-7-17(12,9-14)15(20)19-11-13-5-4-8-18-10-13/h4-5,8,10,14H,1,6-7,9,11H2,2-3H3,(H,19,20)/t14-,17+/m1/s1
InChIKeySMDYRFAVSWONNF-PBHICJAKSA-N
XLogP3.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(15R)-15-methyl-N-(pyridin-3-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1253739
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
(1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98132705
1-(aminomethyl)-4-methyl-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 115441427
3,5-dimethyl-N-(pyridin-3-ylmethyl)adamantane-1-carboxamide
CID 6468967
1-(aminomethyl)-3-methyl-N-(pyridin-3-ylmethyl)cyclobutane-1-carboxamide
CID 80588086
1-N-propyl-1-N'-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970227
1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 51155660
(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50937526
(1R,4R)-4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6543993
(1R,4S)-N-cyclopentyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98086081
2-(benzylamino)-7-methyl-N-(pyridin-3-ylmethyl)-5,6-dihydrocyclopenta[d]pyrimidine-7-carboxamide
CID 134811259

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide (CID 98086101) is (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1cccnc1)C2.
What is the InChIKey of (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is SMDYRFAVSWONNF-PBHICJAKSA-N. The full InChI is InChI=1S/C17H22N2O/c1-12-16(2,3)14-6-7-17(12,9-14)15(20)19-11-13-5-4-8-18-10-13/h4-5,8,10,14H,1,6-7,9,11H2,2-3H3,(H,19,20)/t14-,17+/m1/s1.
What are the key properties of (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 270.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98086101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).