tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate

C24H25IN2O4 — CID 22053380

IUPACtert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)c1cc(OCc2ccccc2)c2ncccc2c1I
InChIInChI=1S/C24H25IN2O4/c1-24(2,3)31-23(29)27(13-8-14-28)19-15-20(30-16-17-9-5-4-6-10-17)22-18(21(19)25)11-7-12-26-22/h4-7,9-12,14-15H,8,13,16H2,1-3H3
InChIKeyTZAQLWDZAGTDSW-UHFFFAOYSA-N
MW532.38 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate

tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate (PubChem CID 22053380) has the molecular formula C24H25IN2O4 and a molecular weight of 532.38 g/mol. Its IUPAC name is tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate
PubChem CID22053380
Molecular FormulaC24H25IN2O4
Molecular Weight532.38 g/mol
Exact Mass532.09
IUPAC Nametert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)c1cc(OCc2ccccc2)c2ncccc2c1I
InChIInChI=1S/C24H25IN2O4/c1-24(2,3)31-23(29)27(13-8-14-28)19-15-20(30-16-17-9-5-4-6-10-17)22-18(21(19)25)11-7-12-26-22/h4-7,9-12,14-15H,8,13,16H2,1-3H3
InChIKeyTZAQLWDZAGTDSW-UHFFFAOYSA-N
XLogP5.75
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.38
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate (CID 22053380) is tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate is CC(C)(C)OC(=O)N(CCC=O)c1cc(OCc2ccccc2)c2ncccc2c1I.
What is the InChIKey of tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate?
The InChIKey is TZAQLWDZAGTDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN2O4/c1-24(2,3)31-23(29)27(13-8-14-28)19-15-20(30-16-17-9-5-4-6-10-17)22-18(21(19)25)11-7-12-26-22/h4-7,9-12,14-15H,8,13,16H2,1-3H3.
What are the key properties of tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate?
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate has a molecular weight of 532.38 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate is sourced from PubChem (CID 22053380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).