tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate

C32H42BrN5O4 — CID 155128324

IUPACtert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
SMILESCCCCc1nc2c(N(C)c3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H42BrN5O4/c1-8-9-12-27-36-28-29(38(27)18-11-10-17-34-31(39)42-32(2,3)4)23-19-21(33)13-15-24(23)35-30(28)37(5)25-16-14-22(40-6)20-26(25)41-7/h13-16,19-20H,8-12,17-18H2,1-7H3,(H,34,39)
InChIKeyKECCCSDVPZIIIC-UHFFFAOYSA-N
MW640.62 g/mol
LogP7.78
Rot. Bonds12

About tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate

tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate (PubChem CID 155128324) has the molecular formula C32H42BrN5O4 and a molecular weight of 640.62 g/mol. Its IUPAC name is tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
PubChem CID155128324
Molecular FormulaC32H42BrN5O4
Molecular Weight640.62 g/mol
Exact Mass639.24
IUPAC Nametert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
SMILESCCCCc1nc2c(N(C)c3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H42BrN5O4/c1-8-9-12-27-36-28-29(38(27)18-11-10-17-34-31(39)42-32(2,3)4)23-19-21(33)13-15-24(23)35-30(28)37(5)25-16-14-22(40-6)20-26(25)41-7/h13-16,19-20H,8-12,17-18H2,1-7H3,(H,34,39)
InChIKeyKECCCSDVPZIIIC-UHFFFAOYSA-N
XLogP7.78
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 57.78
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-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate (CID 155128324) is tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate is CCCCc1nc2c(N(C)c3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
The InChIKey is KECCCSDVPZIIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrN5O4/c1-8-9-12-27-36-28-29(38(27)18-11-10-17-34-31(39)42-32(2,3)4)23-19-21(33)13-15-24(23)35-30(28)37(5)25-16-14-22(40-6)20-26(25)41-7/h13-16,19-20H,8-12,17-18H2,1-7H3,(H,34,39).
What are the key properties of tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?
tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate has a molecular weight of 640.62 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate is sourced from PubChem (CID 155128324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).