(3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C19H25N5O3 — CID 118078873

IUPAC(3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCN(C)C)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H25N5O3/c1-13-11-23(19(26)27)18-9-15(5-6-17(18)24(13)14(2)25)16-10-20-22(12-16)8-7-21(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,26,27)/t13-/m0/s1
InChIKeyMJISXKQGACOLSA-ZDUSSCGKSA-N
MW371.44 g/mol
LogP2.35
Rot. Bonds4

About (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118078873) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118078873
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCN(C)C)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H25N5O3/c1-13-11-23(19(26)27)18-9-15(5-6-17(18)24(13)14(2)25)16-10-20-22(12-16)8-7-21(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,26,27)/t13-/m0/s1
InChIKeyMJISXKQGACOLSA-ZDUSSCGKSA-N
XLogP2.35
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118078873) is (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(CCN(C)C)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is MJISXKQGACOLSA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13-11-23(19(26)27)18-9-15(5-6-17(18)24(13)14(2)25)16-10-20-22(12-16)8-7-21(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,26,27)/t13-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118078873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).