1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one

C19H28N2O — CID 97213186

IUPAC1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one
SMILESC[C@@H]1CC[C@@H]2[C@H](CCCN2C(=O)CCCc2ccccn2)C1
InChIInChI=1S/C19H28N2O/c1-15-10-11-18-16(14-15)6-5-13-21(18)19(22)9-4-8-17-7-2-3-12-20-17/h2-3,7,12,15-16,18H,4-6,8-11,13-14H2,1H3/t15-,16-,18-/m1/s1
InChIKeyDKTFZDJUOGKNNR-JFIYKMOQSA-N
MW300.45 g/mol
LogP3.83
Rot. Bonds4

About 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one

1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one (PubChem CID 97213186) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one
PubChem CID97213186
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one
SMILESC[C@@H]1CC[C@@H]2[C@H](CCCN2C(=O)CCCc2ccccn2)C1
InChIInChI=1S/C19H28N2O/c1-15-10-11-18-16(14-15)6-5-13-21(18)19(22)9-4-8-17-7-2-3-12-20-17/h2-3,7,12,15-16,18H,4-6,8-11,13-14H2,1H3/t15-,16-,18-/m1/s1
InChIKeyDKTFZDJUOGKNNR-JFIYKMOQSA-N
XLogP3.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one (CID 97213186) is 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one is C[C@@H]1CC[C@@H]2[C@H](CCCN2C(=O)CCCc2ccccn2)C1.
What is the InChIKey of 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one?
The InChIKey is DKTFZDJUOGKNNR-JFIYKMOQSA-N. The full InChI is InChI=1S/C19H28N2O/c1-15-10-11-18-16(14-15)6-5-13-21(18)19(22)9-4-8-17-7-2-3-12-20-17/h2-3,7,12,15-16,18H,4-6,8-11,13-14H2,1H3/t15-,16-,18-/m1/s1.
What are the key properties of 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one?
1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one has a molecular weight of 300.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 97213186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).