tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate

C27H38N4O4 — CID 86612262

IUPACtert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate
SMILESCCCc1nc2cnc3ccccc3c2n1CCCCN(OC(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C27H38N4O4/c1-8-13-22-29-21-18-28-20-15-10-9-14-19(20)23(21)30(22)16-11-12-17-31(24(32)26(2,3)4)35-25(33)34-27(5,6)7/h9-10,14-15,18H,8,11-13,16-17H2,1-7H3
InChIKeyJGAWTPWZCQCJSK-UHFFFAOYSA-N
MW482.63 g/mol
LogP6.06
Rot. Bonds7

About tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate

tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate (PubChem CID 86612262) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate
PubChem CID86612262
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nametert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate
SMILESCCCc1nc2cnc3ccccc3c2n1CCCCN(OC(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C27H38N4O4/c1-8-13-22-29-21-18-28-20-15-10-9-14-19(20)23(21)30(22)16-11-12-17-31(24(32)26(2,3)4)35-25(33)34-27(5,6)7/h9-10,14-15,18H,8,11-13,16-17H2,1-7H3
InChIKeyJGAWTPWZCQCJSK-UHFFFAOYSA-N
XLogP6.06
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(2-propylimidazo[4,5-c]quinolin-1-yl)hexanoate
CID 57447018
tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 86668284
tert-butyl N-(1,1-dioxothietan-3-yl)-N-[4-[2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 138461554
tert-butyl N-[2-[2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]carbamate
CID 69417224
tert-butyl N-[4-(7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
CID 86593760
tert-butyl N-(2-butylimidazo[4,5-c]quinolin-1-yl)carbamate
CID 21075818
4-(2-butylimidazo[4,5-c]quinolin-1-yl)butan-1-amine
CID 141029789
[7-(2-ethylimidazo[4,5-c]quinolin-1-yl)-2-methylheptan-2-yl]-hydroxy-dimethylsilane
CID 164835966
5-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]pentanamide
CID 57447092
tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 126651386
3-(2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropan-1-ol
CID 164568357
1-[4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]-1-methoxyurea
CID 58869094

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate?
The IUPAC name of tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate (CID 86612262) is tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate.
What is the SMILES notation for tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate?
The canonical SMILES for tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate is CCCc1nc2cnc3ccccc3c2n1CCCCN(OC(=O)OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate?
The InChIKey is JGAWTPWZCQCJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-8-13-22-29-21-18-28-20-15-10-9-14-19(20)23(21)30(22)16-11-12-17-31(24(32)26(2,3)4)35-25(33)34-27(5,6)7/h9-10,14-15,18H,8,11-13,16-17H2,1-7H3.
What are the key properties of tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate?
tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate has a molecular weight of 482.63 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2,2-dimethylpropanoyl-[4-(2-propylimidazo[4,5-c]quinolin-1-yl)butyl]amino] carbonate is sourced from PubChem (CID 86612262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).