2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine

C16H23N — CID 166647316

IUPAC2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine
SMILESCC1=CCC(C)(C)C(CC2=NC=CCC2)C=C1
InChIInChI=1S/C16H23N/c1-13-7-8-14(16(2,3)10-9-13)12-15-6-4-5-11-17-15/h5,7-9,11,14H,4,6,10,12H2,1-3H3
InChIKeyRWEJGRBBKCXLHC-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.67
Rot. Bonds2

About 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine

2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine (PubChem CID 166647316) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine
PubChem CID166647316
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine
SMILESCC1=CCC(C)(C)C(CC2=NC=CCC2)C=C1
InChIInChI=1S/C16H23N/c1-13-7-8-14(16(2,3)10-9-13)12-15-6-4-5-11-17-15/h5,7-9,11,14H,4,6,10,12H2,1-3H3
InChIKeyRWEJGRBBKCXLHC-UHFFFAOYSA-N
XLogP4.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine?
The IUPAC name of 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine (CID 166647316) is 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine.
What is the SMILES notation for 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine?
The canonical SMILES for 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine is CC1=CCC(C)(C)C(CC2=NC=CCC2)C=C1.
What is the InChIKey of 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine?
The InChIKey is RWEJGRBBKCXLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-13-7-8-14(16(2,3)10-9-13)12-15-6-4-5-11-17-15/h5,7-9,11,14H,4,6,10,12H2,1-3H3.
What are the key properties of 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine?
2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine has a molecular weight of 229.37 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7,7-trimethylcyclohepta-2,4-dien-1-yl)methyl]-3,4-dihydropyridine is sourced from PubChem (CID 166647316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).