tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate

C25H35N5O4S — CID 138461554

IUPACtert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
SMILESCCNCc1nc2cnc3ccccc3c2n1CCCCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)C1
InChIInChI=1S/C25H35N5O4S/c1-5-26-15-22-28-21-14-27-20-11-7-6-10-19(20)23(21)30(22)13-9-8-12-29(18-16-35(32,33)17-18)24(31)34-25(2,3)4/h6-7,10-11,14,18,26H,5,8-9,12-13,15-17H2,1-4H3
InChIKeyXWAJXNXDBSXUQL-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate

tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate (PubChem CID 138461554) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
PubChem CID138461554
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC Nametert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
SMILESCCNCc1nc2cnc3ccccc3c2n1CCCCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)C1
InChIInChI=1S/C25H35N5O4S/c1-5-26-15-22-28-21-14-27-20-11-7-6-10-19(20)23(21)30(22)13-9-8-12-29(18-16-35(32,33)17-18)24(31)34-25(2,3)4/h6-7,10-11,14,18,26H,5,8-9,12-13,15-17H2,1-4H3
InChIKeyXWAJXNXDBSXUQL-UHFFFAOYSA-N
XLogP3.51
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate (CID 138461554) is tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate is CCNCc1nc2cnc3ccccc3c2n1CCCCN(C(=O)OC(C)(C)C)C1CS(=O)(=O)C1.
What is the InChIKey of tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The InChIKey is XWAJXNXDBSXUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-5-26-15-22-28-21-14-27-20-11-7-6-10-19(20)23(21)30(22)13-9-8-12-29(18-16-35(32,33)17-18)24(31)34-25(2,3)4/h6-7,10-11,14,18,26H,5,8-9,12-13,15-17H2,1-4H3.
What are the key properties of tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate has a molecular weight of 501.65 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate is sourced from PubChem (CID 138461554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).