(1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide

C18H22N2O2 — CID 118516318

IUPAC(1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C=O)[C@@H]2C(=O)NCc1cccnc1
InChIInChI=1S/C18H22N2O2/c1-11(2)16-13-5-6-14(16)17(15(13)10-21)18(22)20-9-12-4-3-7-19-8-12/h3-4,7-8,10,13-15,17H,5-6,9H2,1-2H3,(H,20,22)/t13-,14-,15+,17-/m1/s1
InChIKeyVVHKEAKUZRNBTG-PNBKFKSVSA-N
MW298.39 g/mol
LogP2.51
Rot. Bonds4

About (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118516318) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118516318
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C=O)[C@@H]2C(=O)NCc1cccnc1
InChIInChI=1S/C18H22N2O2/c1-11(2)16-13-5-6-14(16)17(15(13)10-21)18(22)20-9-12-4-3-7-19-8-12/h3-4,7-8,10,13-15,17H,5-6,9H2,1-2H3,(H,20,22)/t13-,14-,15+,17-/m1/s1
InChIKeyVVHKEAKUZRNBTG-PNBKFKSVSA-N
XLogP2.51
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100824003
(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211060
(1R,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124715252
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)adamantane-2-carboxamide
CID 46532026
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
4-N,4-N-dipropyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148789
3-amino-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 66030290
4-N-phenyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148792
N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide
CID 82906473

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 118516318) is (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide is CC(C)=C1[C@H]2CC[C@@H]1[C@H](C=O)[C@@H]2C(=O)NCc1cccnc1.
What is the InChIKey of (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VVHKEAKUZRNBTG-PNBKFKSVSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-11(2)16-13-5-6-14(16)17(15(13)10-21)18(22)20-9-12-4-3-7-19-8-12/h3-4,7-8,10,13-15,17H,5-6,9H2,1-2H3,(H,20,22)/t13-,14-,15+,17-/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118516318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).