(2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide

C20H17Cl2N3O4 — CID 52914343

IUPAC(2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
SMILESNC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C20H17Cl2N3O4/c21-14-5-4-11(8-15(14)22)9-18(27)24-16-3-1-2-13-12(16)6-7-25(20(13)29)17(10-26)19(23)28/h1-8,17,26H,9-10H2,(H2,23,28)(H,24,27)/t17-/m0/s1
InChIKeyFXDKIOBUTVXTRR-KRWDZBQOSA-N
MW434.28 g/mol
LogP2.51
Rot. Bonds6

About (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide

(2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide (PubChem CID 52914343) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
PubChem CID52914343
Molecular FormulaC20H17Cl2N3O4
Molecular Weight434.28 g/mol
Exact Mass433.06
IUPAC Name(2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
SMILESNC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C20H17Cl2N3O4/c21-14-5-4-11(8-15(14)22)9-18(27)24-16-3-1-2-13-12(16)6-7-25(20(13)29)17(10-26)19(23)28/h1-8,17,26H,9-10H2,(H2,23,28)(H,24,27)/t17-/m0/s1
InChIKeyFXDKIOBUTVXTRR-KRWDZBQOSA-N
XLogP2.51
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide (CID 52914343) is (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide is NC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O.
What is the InChIKey of (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The InChIKey is FXDKIOBUTVXTRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c21-14-5-4-11(8-15(14)22)9-18(27)24-16-3-1-2-13-12(16)6-7-25(20(13)29)17(10-26)19(23)28/h1-8,17,26H,9-10H2,(H2,23,28)(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
(2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide has a molecular weight of 434.28 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide is sourced from PubChem (CID 52914343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).