tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate

C23H31BrN2O4 — CID 22175867

IUPACtert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC2CC2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C23H31BrN2O4/c1-5-6-11-29-20-18-12-16(24)9-10-17(18)21(27)26(14-15-7-8-15)19(20)13-25-22(28)30-23(2,3)4/h9-10,12,15H,5-8,11,13-14H2,1-4H3,(H,25,28)
InChIKeyMVFCXKGUADXADJ-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.38
Rot. Bonds8

About tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate (PubChem CID 22175867) has the molecular formula C23H31BrN2O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
PubChem CID22175867
Molecular FormulaC23H31BrN2O4
Molecular Weight479.42 g/mol
Exact Mass478.15
IUPAC Nametert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC2CC2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C23H31BrN2O4/c1-5-6-11-29-20-18-12-16(24)9-10-17(18)21(27)26(14-15-7-8-15)19(20)13-25-22(28)30-23(2,3)4/h9-10,12,15H,5-8,11,13-14H2,1-4H3,(H,25,28)
InChIKeyMVFCXKGUADXADJ-UHFFFAOYSA-N
XLogP5.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate (CID 22175867) is tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate is CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC2CC2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The InChIKey is MVFCXKGUADXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O4/c1-5-6-11-29-20-18-12-16(24)9-10-17(18)21(27)26(14-15-7-8-15)19(20)13-25-22(28)30-23(2,3)4/h9-10,12,15H,5-8,11,13-14H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate has a molecular weight of 479.42 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-bromo-4-butoxy-2-(cyclopropylmethyl)-1-oxoisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).