1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone

C14H25NO — CID 59131623

IUPAC1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone
SMILESCCCC1CCC[C@@H]2CN[C@H](C(C)=O)C[C@H]12
InChIInChI=1S/C14H25NO/c1-3-5-11-6-4-7-12-9-15-14(10(2)16)8-13(11)12/h11-15H,3-9H2,1-2H3/t11?,12-,13-,14+/m1/s1
InChIKeyKESSHHUSEWQWDP-CPIKKWJDSA-N
MW223.36 g/mol
LogP2.77
Rot. Bonds3

About 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone

1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone (PubChem CID 59131623) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone
PubChem CID59131623
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone
SMILESCCCC1CCC[C@@H]2CN[C@H](C(C)=O)C[C@H]12
InChIInChI=1S/C14H25NO/c1-3-5-11-6-4-7-12-9-15-14(10(2)16)8-13(11)12/h11-15H,3-9H2,1-2H3/t11?,12-,13-,14+/m1/s1
InChIKeyKESSHHUSEWQWDP-CPIKKWJDSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone (CID 59131623) is 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone is CCCC1CCC[C@@H]2CN[C@H](C(C)=O)C[C@H]12.
What is the InChIKey of 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone?
The InChIKey is KESSHHUSEWQWDP-CPIKKWJDSA-N. The full InChI is InChI=1S/C14H25NO/c1-3-5-11-6-4-7-12-9-15-14(10(2)16)8-13(11)12/h11-15H,3-9H2,1-2H3/t11?,12-,13-,14+/m1/s1.
What are the key properties of 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone?
1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone has a molecular weight of 223.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4aR,8aS)-5-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone is sourced from PubChem (CID 59131623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).