methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate

C29H35N5O2 — CID 164869569

IUPACmethyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C29H35N5O2/c1-3-4-8-25-32-26-27(23-14-13-22(29(35)36-2)17-24(23)31-28(26)30)34(25)19-21-11-9-20(10-12-21)18-33-15-6-5-7-16-33/h9-14,17H,3-8,15-16,18-19H2,1-2H3,(H2,30,31)
InChIKeyCNTVWUYKJODDCO-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.33
Rot. Bonds8

About methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 164869569) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID164869569
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Namemethyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C29H35N5O2/c1-3-4-8-25-32-26-27(23-14-13-22(29(35)36-2)17-24(23)31-28(26)30)34(25)19-21-11-9-20(10-12-21)18-33-15-6-5-7-16-33/h9-14,17H,3-8,15-16,18-19H2,1-2H3,(H2,30,31)
InChIKeyCNTVWUYKJODDCO-UHFFFAOYSA-N
XLogP5.33
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289691
methyl 4-amino-2-butyl-1-[[4-(diethylcarbamoyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289625
methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289829
methyl 4-amino-2-butyl-1-[2-(dimethylamino)ethyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 171647408
methyl 4-amino-2-butyl-1-(4-methoxy-4-oxobutyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289627
methyl 4-amino-2-butyl-1-(2-methylsulfanylethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289620
methyl 4-amino-2-butyl-1-(5-methoxy-5-oxopentyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289685
4-amino-2-butyl-1-[[4-[(dimethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylic acid
CID 164869581
methyl 1-(2-acetyloxypropyl)-4-amino-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130290425
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(2-piperidin-1-ylacetyl)amino]methyl]benzoate
CID 171351435
4-amino-2-butyl-1-[2-[4-(methylaminomethyl)phenyl]ethyl]imidazo[4,5-c]quinoline-7-carboxylic acid
CID 170766181
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate (CID 164869569) is methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is CNTVWUYKJODDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-3-4-8-25-32-26-27(23-14-13-22(29(35)36-2)17-24(23)31-28(26)30)34(25)19-21-11-9-20(10-12-21)18-33-15-6-5-7-16-33/h9-14,17H,3-8,15-16,18-19H2,1-2H3,(H2,30,31).
What are the key properties of methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 164869569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).