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

C36H53N5O4 — CID 145439359

IUPACtert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate;propane
SMILESCCC.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N5O4.C3H8/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;1-3-2/h10-11,14-15,17-18,21H,8-9,12-13,16,19-20,22H2,1-7H3,(H,34,35);3H2,1-2H3
InChIKeyMOMXPYUBRRCRTO-UHFFFAOYSA-N
MW619.85 g/mol
LogP8.62
Rot. Bonds13

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

tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate;propane (PubChem CID 145439359) has the molecular formula C36H53N5O4 and a molecular weight of 619.85 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;propane.

Molecular Properties

Compound Nametert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate;propane
PubChem CID145439359
Molecular FormulaC36H53N5O4
Molecular Weight619.85 g/mol
Exact Mass619.41
IUPAC Nametert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate;propane
SMILESCCC.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccccc3c2n1CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N5O4.C3H8/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;1-3-2/h10-11,14-15,17-18,21H,8-9,12-13,16,19-20,22H2,1-7H3,(H,34,35);3H2,1-2H3
InChIKeyMOMXPYUBRRCRTO-UHFFFAOYSA-N
XLogP8.62
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 58.62
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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Related Compounds

2-Butyl-7-methoxy-1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CID 155213751
1-(4-Amino-2-butyl-7-methoxyimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
CID 155222098
N-[(2,4-dimethoxyphenyl)methyl]-2-[2-[(dimethylamino)methyl]phenyl]quinazolin-4-amine
CID 3233048
N-[3-(1H-imidazol-1-yl)propyl]-5,7-dimethoxy-4-methyl-2-quinolinamine
CID 31196666
1-[3-[(4-Methoxyphenyl)methyl]-2,5-dimethylimidazo[4,5-b]pyridin-6-yl]-3-phenylurea
CID 43811954
2-[2-(2,4-dimethoxyphenyl)imidazo[4,5-b]pyridin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 44528650
N-benzyl-2-(2,4-dimethoxyphenyl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 44531385
N-[8-[2-(4-methoxyphenyl)-4,5-diphenylimidazol-1-yl]octyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 71653620
N-[7-[2-(4-methoxyphenyl)-4,5-diphenylimidazol-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 71653919
N-[6-[2-(4-methoxyphenyl)-4,5-diphenylimidazol-1-yl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 71654240
N-benzyl-7-(4-cyclopentylpiperazin-1-yl)-2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 168271709
2-(2,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)imidazo[1,2-a]pyridin-7-amine
CID 168274048

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;propane?
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;propane (CID 145439359) is tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate;propane.
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;propane?
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;propane is CCC.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;propane?
The InChIKey is MOMXPYUBRRCRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4.C3H8/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;1-3-2/h10-11,14-15,17-18,21H,8-9,12-13,16,19-20,22H2,1-7H3,(H,34,35);3H2,1-2H3.
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;propane?
tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate;propane has a molecular weight of 619.85 g/mol, XLogP of 8.62, 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;propane is sourced from PubChem (CID 145439359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).