tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C21H31IN2O4 — CID 86661764

IUPACtert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CN2CCCc3cc(I)ccc32)COC(C)(C)OC1
InChIInChI=1S/C21H31IN2O4/c1-19(2,3)28-18(25)23-21(13-26-20(4,5)27-14-21)12-24-10-6-7-15-11-16(22)8-9-17(15)24/h8-9,11H,6-7,10,12-14H2,1-5H3,(H,23,25)
InChIKeyWIQGQSIUECSJFI-UHFFFAOYSA-N
MW502.39 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 86661764) has the molecular formula C21H31IN2O4 and a molecular weight of 502.39 g/mol. Its IUPAC name is tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID86661764
Molecular FormulaC21H31IN2O4
Molecular Weight502.39 g/mol
Exact Mass502.13
IUPAC Nametert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CN2CCCc3cc(I)ccc32)COC(C)(C)OC1
InChIInChI=1S/C21H31IN2O4/c1-19(2,3)28-18(25)23-21(13-26-20(4,5)27-14-21)12-24-10-6-7-15-11-16(22)8-9-17(15)24/h8-9,11H,6-7,10,12-14H2,1-5H3,(H,23,25)
InChIKeyWIQGQSIUECSJFI-UHFFFAOYSA-N
XLogP4.09
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 86661764) is tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)NC1(CN2CCCc3cc(I)ccc32)COC(C)(C)OC1.
What is the InChIKey of tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is WIQGQSIUECSJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31IN2O4/c1-19(2,3)28-18(25)23-21(13-26-20(4,5)27-14-21)12-24-10-6-7-15-11-16(22)8-9-17(15)24/h8-9,11H,6-7,10,12-14H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 502.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(6-iodo-3,4-dihydro-2H-quinolin-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 86661764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).