5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine

C20H31N — CID 155002660

IUPAC5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine
SMILESCCCCC([C@H]1C=CC=CCC1)[C@@H](CC)C1=CCCN=C1
InChIInChI=1S/C20H31N/c1-3-5-14-20(17-11-8-6-7-9-12-17)19(4-2)18-13-10-15-21-16-18/h6-8,11,13,16-17,19-20H,3-5,9-10,12,14-15H2,1-2H3/t17-,19-,20?/m0/s1
InChIKeyXWDGQTBKOJTRNB-CTCAENTCSA-N
MW285.48 g/mol
LogP5.74
Rot. Bonds7

About 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine

5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine (PubChem CID 155002660) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine.

Molecular Properties

Compound Name5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine
PubChem CID155002660
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine
SMILESCCCCC([C@H]1C=CC=CCC1)[C@@H](CC)C1=CCCN=C1
InChIInChI=1S/C20H31N/c1-3-5-14-20(17-11-8-6-7-9-12-17)19(4-2)18-13-10-15-21-16-18/h6-8,11,13,16-17,19-20H,3-5,9-10,12,14-15H2,1-2H3/t17-,19-,20?/m0/s1
InChIKeyXWDGQTBKOJTRNB-CTCAENTCSA-N
XLogP5.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine?
The IUPAC name of 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine (CID 155002660) is 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine.
What is the SMILES notation for 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine?
The canonical SMILES for 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine is CCCCC([C@H]1C=CC=CCC1)[C@@H](CC)C1=CCCN=C1.
What is the InChIKey of 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine?
The InChIKey is XWDGQTBKOJTRNB-CTCAENTCSA-N. The full InChI is InChI=1S/C20H31N/c1-3-5-14-20(17-11-8-6-7-9-12-17)19(4-2)18-13-10-15-21-16-18/h6-8,11,13,16-17,19-20H,3-5,9-10,12,14-15H2,1-2H3/t17-,19-,20?/m0/s1.
What are the key properties of 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine?
5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine has a molecular weight of 285.48 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[(1R)-cyclohepta-2,4-dien-1-yl]octan-3-yl]-2,3-dihydropyridine is sourced from PubChem (CID 155002660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).