tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate

C26H35Cl2N3O5 — CID 22175278

IUPACtert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate
SMILESCCCCOc1c(N(C)C(=O)OC(C)(C)C)n(CCC(=O)N2CCCC2)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C26H35Cl2N3O5/c1-6-7-14-35-22-17-15-19(27)20(28)16-18(17)24(33)31(13-10-21(32)30-11-8-9-12-30)23(22)29(5)25(34)36-26(2,3)4/h15-16H,6-14H2,1-5H3
InChIKeySXSBFYDXPVKCSJ-UHFFFAOYSA-N
MW540.49 g/mol
LogP5.87
Rot. Bonds8

About tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate

tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate (PubChem CID 22175278) has the molecular formula C26H35Cl2N3O5 and a molecular weight of 540.49 g/mol. Its IUPAC name is tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate
PubChem CID22175278
Molecular FormulaC26H35Cl2N3O5
Molecular Weight540.49 g/mol
Exact Mass539.20
IUPAC Nametert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate
SMILESCCCCOc1c(N(C)C(=O)OC(C)(C)C)n(CCC(=O)N2CCCC2)c(=O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C26H35Cl2N3O5/c1-6-7-14-35-22-17-15-19(27)20(28)16-18(17)24(33)31(13-10-21(32)30-11-8-9-12-30)23(22)29(5)25(34)36-26(2,3)4/h15-16H,6-14H2,1-5H3
InChIKeySXSBFYDXPVKCSJ-UHFFFAOYSA-N
XLogP5.87
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate (CID 22175278) is tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate is CCCCOc1c(N(C)C(=O)OC(C)(C)C)n(CCC(=O)N2CCCC2)c(=O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate?
The InChIKey is SXSBFYDXPVKCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O5/c1-6-7-14-35-22-17-15-19(27)20(28)16-18(17)24(33)31(13-10-21(32)30-11-8-9-12-30)23(22)29(5)25(34)36-26(2,3)4/h15-16H,6-14H2,1-5H3.
What are the key properties of tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate?
tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate has a molecular weight of 540.49 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-butoxy-6,7-dichloro-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)isoquinolin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 22175278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).