5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one

C21H20N2O3 — CID 129114009

IUPAC5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one
SMILESC[C@@H](N)c1ccc(C(=O)c2cccc3c(=O)[nH]ccc23)c2c1CCCO2
InChIInChI=1S/C21H20N2O3/c1-12(22)13-7-8-18(20-16(13)6-3-11-26-20)19(24)15-4-2-5-17-14(15)9-10-23-21(17)25/h2,4-5,7-10,12H,3,6,11,22H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyUTHPGLXUGMSYSS-GFCCVEGCSA-N
MW348.40 g/mol
LogP3.10
Rot. Bonds3

About 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one

5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one (PubChem CID 129114009) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one
PubChem CID129114009
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one
SMILESC[C@@H](N)c1ccc(C(=O)c2cccc3c(=O)[nH]ccc23)c2c1CCCO2
InChIInChI=1S/C21H20N2O3/c1-12(22)13-7-8-18(20-16(13)6-3-11-26-20)19(24)15-4-2-5-17-14(15)9-10-23-21(17)25/h2,4-5,7-10,12H,3,6,11,22H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyUTHPGLXUGMSYSS-GFCCVEGCSA-N
XLogP3.10
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one (CID 129114009) is 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one is C[C@@H](N)c1ccc(C(=O)c2cccc3c(=O)[nH]ccc23)c2c1CCCO2.
What is the InChIKey of 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is UTHPGLXUGMSYSS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-12(22)13-7-8-18(20-16(13)6-3-11-26-20)19(24)15-4-2-5-17-14(15)9-10-23-21(17)25/h2,4-5,7-10,12H,3,6,11,22H2,1H3,(H,23,25)/t12-/m1/s1.
What are the key properties of 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one?
5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 348.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 129114009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).