N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide

C18H26N2O3 — CID 141483933

IUPACN-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)C1C(=O)C2=CC(C)(C)NC(C)=C2C(=O)C1C
InChIInChI=1S/C18H26N2O3/c1-9-14(18(6,7)20-11(3)21)16(23)12-8-17(4,5)19-10(2)13(12)15(9)22/h8-9,14,19H,1-7H3,(H,20,21)
InChIKeyDRQIAVPAIDLSEH-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.89
Rot. Bonds2

About N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide

N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide (PubChem CID 141483933) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide
PubChem CID141483933
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)C1C(=O)C2=CC(C)(C)NC(C)=C2C(=O)C1C
InChIInChI=1S/C18H26N2O3/c1-9-14(18(6,7)20-11(3)21)16(23)12-8-17(4,5)19-10(2)13(12)15(9)22/h8-9,14,19H,1-7H3,(H,20,21)
InChIKeyDRQIAVPAIDLSEH-UHFFFAOYSA-N
XLogP1.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide?
The IUPAC name of N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide (CID 141483933) is N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide.
What is the SMILES notation for N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide?
The canonical SMILES for N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide is CC(=O)NC(C)(C)C1C(=O)C2=CC(C)(C)NC(C)=C2C(=O)C1C.
What is the InChIKey of N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide?
The InChIKey is DRQIAVPAIDLSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-9-14(18(6,7)20-11(3)21)16(23)12-8-17(4,5)19-10(2)13(12)15(9)22/h8-9,14,19H,1-7H3,(H,20,21).
What are the key properties of N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide?
N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide has a molecular weight of 318.42 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide is sourced from PubChem (CID 141483933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).