tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate

C33H45N5O4 — CID 138457293

IUPACtert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate
SMILESCCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N5O4/c1-8-9-16-28-36-29-30(38(28)20-13-12-19-37(5)32(39)42-33(2,3)4)25-14-10-11-15-26(25)35-31(29)34-22-23-17-18-24(40-6)21-27(23)41-7/h10-11,14-15,17-18,21H,8-9,12-13,16,19-20,22H2,1-7H3,(H,34,35)
InChIKeyKHKPWMCVCPXZPN-UHFFFAOYSA-N
MW575.75 g/mol
LogP7.20
Rot. Bonds13

About tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate

tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate (PubChem CID 138457293) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate
PubChem CID138457293
Molecular FormulaC33H45N5O4
Molecular Weight575.75 g/mol
Exact Mass575.35
IUPAC Nametert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate
SMILESCCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N5O4/c1-8-9-16-28-36-29-30(38(28)20-13-12-19-37(5)32(39)42-33(2,3)4)25-14-10-11-15-26(25)35-31(29)34-22-23-17-18-24(40-6)21-27(23)41-7/h10-11,14-15,17-18,21H,8-9,12-13,16,19-20,22H2,1-7H3,(H,34,35)
InChIKeyKHKPWMCVCPXZPN-UHFFFAOYSA-N
XLogP7.20
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 57.20
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-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate (CID 138457293) is tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate is CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate?
The InChIKey is KHKPWMCVCPXZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4/c1-8-9-16-28-36-29-30(38(28)20-13-12-19-37(5)32(39)42-33(2,3)4)25-14-10-11-15-26(25)35-31(29)34-22-23-17-18-24(40-6)21-27(23)41-7/h10-11,14-15,17-18,21H,8-9,12-13,16,19-20,22H2,1-7H3,(H,34,35).
What are the key properties of tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate?
tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate has a molecular weight of 575.75 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate is sourced from PubChem (CID 138457293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).