methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate

C35H47N7O4 — CID 123915180

IUPACmethyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILES[H]/N=C(\CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)O)c1nc(C(C)(C)C)n(CC(C)(C)O)c1C(=C)C=C
InChIInChI=1S/C35H47N7O4/c1-10-20(2)29-27(40-33(34(4,5)6)42(29)19-35(7,8)45)24(36)13-11-12-14-26-39-28-30(41(26)18-21(3)43)23-16-15-22(32(44)46-9)17-25(23)38-31(28)37/h10,15-17,21,36,43,45H,1-2,11-14,18-19H2,3-9H3,(H2,37,38)/b36-24+
InChIKeyTXWMGOBIHXVCBE-XBQJKBNESA-N
MW629.81 g/mol
LogP5.58
Rot. Bonds13

About methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 123915180) has the molecular formula C35H47N7O4 and a molecular weight of 629.81 g/mol. Its IUPAC name is methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID123915180
Molecular FormulaC35H47N7O4
Molecular Weight629.81 g/mol
Exact Mass629.37
IUPAC Namemethyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILES[H]/N=C(\CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)O)c1nc(C(C)(C)C)n(CC(C)(C)O)c1C(=C)C=C
InChIInChI=1S/C35H47N7O4/c1-10-20(2)29-27(40-33(34(4,5)6)42(29)19-35(7,8)45)24(36)13-11-12-14-26-39-28-30(41(26)18-21(3)43)23-16-15-22(32(44)46-9)17-25(23)38-31(28)37/h10,15-17,21,36,43,45H,1-2,11-14,18-19H2,3-9H3,(H2,37,38)/b36-24+
InChIKeyTXWMGOBIHXVCBE-XBQJKBNESA-N
XLogP5.58
TPSA165.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate with MolForge

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Related Compounds

Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
TLR7/8 agonist 6
CID 130289687
Methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130289827
4-Amino-2-butyl-1-(2-hydroxy-2-methylpropyl)-7-methoxycarbonyl-1H-imidazo[4,5-c]quinoline
CID 71284052
methyl 4-amino-2-butyl-1-[(2R)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292267
methyl 4-amino-2-butyl-1-[(2S)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292269
Methyl 4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292276
methyl 4-amino-2-butyl-1-(2-hydroxypropyl)-1H-imidazo[4,5-c]quinoline-7-carboxylate
CID 71292278
Methyl 4-amino-2-butyl-1-(2-methoxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292304
Methyl 4-amino-2-benzyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292306
Methyl 4-amino-1-(2-hydroxy-2-methylpropyl)-2-pentylimidazo[4,5-c]quinoline-7-carboxylate
CID 71505363
Methyl 4-amino-2-butyl-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71505551

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate (CID 123915180) is methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate is [H]/N=C(\CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)O)c1nc(C(C)(C)C)n(CC(C)(C)O)c1C(=C)C=C.
What is the InChIKey of methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is TXWMGOBIHXVCBE-XBQJKBNESA-N. The full InChI is InChI=1S/C35H47N7O4/c1-10-20(2)29-27(40-33(34(4,5)6)42(29)19-35(7,8)45)24(36)13-11-12-14-26-39-28-30(41(26)18-21(3)43)23-16-15-22(32(44)46-9)17-25(23)38-31(28)37/h10,15-17,21,36,43,45H,1-2,11-14,18-19H2,3-9H3,(H2,37,38)/b36-24+.
What are the key properties of methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 629.81 g/mol, XLogP of 5.58, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[5-[5-buta-1,3-dien-2-yl-2-tert-butyl-1-(2-hydroxy-2-methylpropyl)imidazol-4-yl]-5-iminopentyl]-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 123915180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).