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

C21H21IN2O3 — CID 22053399

IUPACtert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCc2ccccc2)c2ncccc2c1I
InChIInChI=1S/C21H21IN2O3/c1-21(2,3)27-20(25)24-16-12-17(26-13-14-8-5-4-6-9-14)19-15(18(16)22)10-7-11-23-19/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyGHIOESODXGKQAN-UHFFFAOYSA-N
MW476.31 g/mol
LogP5.77
Rot. Bonds4

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

tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate (PubChem CID 22053399) has the molecular formula C21H21IN2O3 and a molecular weight of 476.31 g/mol. Its IUPAC name is tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate
PubChem CID22053399
Molecular FormulaC21H21IN2O3
Molecular Weight476.31 g/mol
Exact Mass476.06
IUPAC Nametert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCc2ccccc2)c2ncccc2c1I
InChIInChI=1S/C21H21IN2O3/c1-21(2,3)27-20(25)24-16-12-17(26-13-14-8-5-4-6-9-14)19-15(18(16)22)10-7-11-23-19/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyGHIOESODXGKQAN-UHFFFAOYSA-N
XLogP5.77
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.31
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)-N-(3-oxopropyl)carbamate
CID 22053380
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
tert-butyl N-(8-hydroxyquinolin-5-yl)carbamate
CID 66916666
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
CID 176508099
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265
tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301037
tert-butyl N-(5-formylquinolin-8-yl)carbamate
CID 155816847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate?
The IUPAC name of tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate (CID 22053399) is tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate is CC(C)(C)OC(=O)Nc1cc(OCc2ccccc2)c2ncccc2c1I.
What is the InChIKey of tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate?
The InChIKey is GHIOESODXGKQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O3/c1-21(2,3)27-20(25)24-16-12-17(26-13-14-8-5-4-6-9-14)19-15(18(16)22)10-7-11-23-19/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate?
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate has a molecular weight of 476.31 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate is sourced from PubChem (CID 22053399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).