(3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one

C16H20N2O — CID 70404162

IUPAC(3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one
SMILESO=C1C[C@@H]2C[C@H](N3CCCC3)Cc3cccc(c32)N1
InChIInChI=1S/C16H20N2O/c19-15-10-12-9-13(18-6-1-2-7-18)8-11-4-3-5-14(17-15)16(11)12/h3-5,12-13H,1-2,6-10H2,(H,17,19)/t12-,13+/m0/s1
InChIKeyGWHQPSIVFRCLCZ-QWHCGFSZSA-N
MW256.35 g/mol
LogP2.52
Rot. Bonds1

About (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one

(3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one (PubChem CID 70404162) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one.

Molecular Properties

Compound Name(3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one
PubChem CID70404162
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one
SMILESO=C1C[C@@H]2C[C@H](N3CCCC3)Cc3cccc(c32)N1
InChIInChI=1S/C16H20N2O/c19-15-10-12-9-13(18-6-1-2-7-18)8-11-4-3-5-14(17-15)16(11)12/h3-5,12-13H,1-2,6-10H2,(H,17,19)/t12-,13+/m0/s1
InChIKeyGWHQPSIVFRCLCZ-QWHCGFSZSA-N
XLogP2.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one?
The IUPAC name of (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one (CID 70404162) is (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one.
What is the SMILES notation for (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one?
The canonical SMILES for (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one is O=C1C[C@@H]2C[C@H](N3CCCC3)Cc3cccc(c32)N1.
What is the InChIKey of (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one?
The InChIKey is GWHQPSIVFRCLCZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N2O/c19-15-10-12-9-13(18-6-1-2-7-18)8-11-4-3-5-14(17-15)16(11)12/h3-5,12-13H,1-2,6-10H2,(H,17,19)/t12-,13+/m0/s1.
What are the key properties of (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one?
(3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one has a molecular weight of 256.35 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S)-5-pyrrolidin-1-yl-1,3,3a,4,5,6-hexahydrobenzo[de]quinolin-2-one is sourced from PubChem (CID 70404162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).