3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one

C20H16ClN3O — CID 71273967

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc2cccnc2c1
InChIInChI=1S/C20H16ClN3O/c1-12(22)18-10-14-4-2-6-16(21)19(14)20(25)24(18)15-8-7-13-5-3-9-23-17(13)11-15/h2-12H,22H2,1H3/t12-/m0/s1
InChIKeyQBQXVXFKWKKAJP-LBPRGKRZSA-N
MW349.82 g/mol
LogP4.21
Rot. Bonds2

About 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one

3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one (PubChem CID 71273967) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one
PubChem CID71273967
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc2cccnc2c1
InChIInChI=1S/C20H16ClN3O/c1-12(22)18-10-14-4-2-6-16(21)19(14)20(25)24(18)15-8-7-13-5-3-9-23-17(13)11-15/h2-12H,22H2,1H3/t12-/m0/s1
InChIKeyQBQXVXFKWKKAJP-LBPRGKRZSA-N
XLogP4.21
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one (CID 71273967) is 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc2cccnc2c1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one?
The InChIKey is QBQXVXFKWKKAJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-12(22)18-10-14-4-2-6-16(21)19(14)20(25)24(18)15-8-7-13-5-3-9-23-17(13)11-15/h2-12H,22H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one has a molecular weight of 349.82 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one is sourced from PubChem (CID 71273967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).