methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate

C16H18N2O5 — CID 10448574

IUPACmethyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate
SMILESCCCN1C(=O)c2ccccc2C(CC(=O)NC(=O)OC)C1=O
InChIInChI=1S/C16H18N2O5/c1-3-8-18-14(20)11-7-5-4-6-10(11)12(15(18)21)9-13(19)17-16(22)23-2/h4-7,12H,3,8-9H2,1-2H3,(H,17,19,22)
InChIKeyOHXDPJLFQSQDKE-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.44
Rot. Bonds4

About methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate

methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate (PubChem CID 10448574) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate
PubChem CID10448574
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namemethyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate
SMILESCCCN1C(=O)c2ccccc2C(CC(=O)NC(=O)OC)C1=O
InChIInChI=1S/C16H18N2O5/c1-3-8-18-14(20)11-7-5-4-6-10(11)12(15(18)21)9-13(19)17-16(22)23-2/h4-7,12H,3,8-9H2,1-2H3,(H,17,19,22)
InChIKeyOHXDPJLFQSQDKE-UHFFFAOYSA-N
XLogP1.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate?
The IUPAC name of methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate (CID 10448574) is methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate.
What is the SMILES notation for methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate?
The canonical SMILES for methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate is CCCN1C(=O)c2ccccc2C(CC(=O)NC(=O)OC)C1=O.
What is the InChIKey of methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate?
The InChIKey is OHXDPJLFQSQDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-3-8-18-14(20)11-7-5-4-6-10(11)12(15(18)21)9-13(19)17-16(22)23-2/h4-7,12H,3,8-9H2,1-2H3,(H,17,19,22).
What are the key properties of methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate?
methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate has a molecular weight of 318.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(1,3-dioxo-2-propyl-4H-isoquinolin-4-yl)acetyl]carbamate is sourced from PubChem (CID 10448574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).