(3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one

C14H21NO — CID 146163436

IUPAC(3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one
SMILESCCC1CC[C@@H]2CCC3=C(CCCC3=O)N12
InChIInChI=1S/C14H21NO/c1-2-10-6-7-11-8-9-12-13(15(10)11)4-3-5-14(12)16/h10-11H,2-9H2,1H3/t10?,11-/m1/s1
InChIKeyZSRFKQZZILUFBE-RRKGBCIJSA-N
MW219.33 g/mol
LogP3.03
Rot. Bonds1

About (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one

(3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one (PubChem CID 146163436) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one.

Molecular Properties

Compound Name(3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one
PubChem CID146163436
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one
SMILESCCC1CC[C@@H]2CCC3=C(CCCC3=O)N12
InChIInChI=1S/C14H21NO/c1-2-10-6-7-11-8-9-12-13(15(10)11)4-3-5-14(12)16/h10-11H,2-9H2,1H3/t10?,11-/m1/s1
InChIKeyZSRFKQZZILUFBE-RRKGBCIJSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one?
The IUPAC name of (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one (CID 146163436) is (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one.
What is the SMILES notation for (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one?
The canonical SMILES for (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one is CCC1CC[C@@H]2CCC3=C(CCCC3=O)N12.
What is the InChIKey of (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one?
The InChIKey is ZSRFKQZZILUFBE-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-10-6-7-11-8-9-12-13(15(10)11)4-3-5-14(12)16/h10-11H,2-9H2,1H3/t10?,11-/m1/s1.
What are the key properties of (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one?
(3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one has a molecular weight of 219.33 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-ethyl-2,3,3a,4,5,7,8,9-octahydro-1H-pyrrolo[1,2-a]quinolin-6-one is sourced from PubChem (CID 146163436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).