(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid

C18H20N2O5 — CID 125133010

IUPAC(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O5/c1-12(21)19-7-6-13-4-2-3-5-14(13)15(19)10-17(22)20-8-9-25-11-16(20)18(23)24/h2-7,15-16H,8-11H2,1H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyACOPDKAGHYWCBK-CVEARBPZSA-N
MW344.37 g/mol
LogP1.26
Rot. Bonds3

About (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid

(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid (PubChem CID 125133010) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid
PubChem CID125133010
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O5/c1-12(21)19-7-6-13-4-2-3-5-14(13)15(19)10-17(22)20-8-9-25-11-16(20)18(23)24/h2-7,15-16H,8-11H2,1H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyACOPDKAGHYWCBK-CVEARBPZSA-N
XLogP1.26
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid (CID 125133010) is (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid?
The InChIKey is ACOPDKAGHYWCBK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12(21)19-7-6-13-4-2-3-5-14(13)15(19)10-17(22)20-8-9-25-11-16(20)18(23)24/h2-7,15-16H,8-11H2,1H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid?
(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125133010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).