tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine

C59H76N12O6 — CID 163480025

IUPACtert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(OC)cc1OC.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCNCC3)cc12
InChIInChI=1S/C41H52N6O6.C18H24N6/c1-9-10-11-36-44-37-38(47(36)26-28-13-16-31(50-6)24-35(28)52-8)32-22-29(45-18-20-46(21-19-45)40(48)53-41(2,3)4)14-17-33(32)43-39(37)42-25-27-12-15-30(49-5)23-34(27)51-7;1-2-3-4-15-22-16-13-11-12(24-9-7-20-8-10-24)5-6-14(13)21-18(19)17(16)23-15/h12-17,22-24H,9-11,18-21,25-26H2,1-8H3,(H,42,43);5-6,11,20H,2-4,7-10H2,1H3,(H2,19,21)(H,22,23)
InChIKeyCDTGKVKWLHUSRZ-UHFFFAOYSA-N
MW1049.33 g/mol
LogP10.12
Rot. Bonds17

About tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine

tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine (PubChem CID 163480025) has the molecular formula C59H76N12O6 and a molecular weight of 1049.33 g/mol. Its IUPAC name is tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Nametert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine
PubChem CID163480025
Molecular FormulaC59H76N12O6
Molecular Weight1049.33 g/mol
Exact Mass1048.60
IUPAC Nametert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(OC)cc1OC.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCNCC3)cc12
InChIInChI=1S/C41H52N6O6.C18H24N6/c1-9-10-11-36-44-37-38(47(36)26-28-13-16-31(50-6)24-35(28)52-8)32-22-29(45-18-20-46(21-19-45)40(48)53-41(2,3)4)14-17-33(32)43-39(37)42-25-27-12-15-30(49-5)23-34(27)51-7;1-2-3-4-15-22-16-13-11-12(24-9-7-20-8-10-24)5-6-14(13)21-18(19)17(16)23-15/h12-17,22-24H,9-11,18-21,25-26H2,1-8H3,(H,42,43);5-6,11,20H,2-4,7-10H2,1H3,(H2,19,21)(H,22,23)
InChIKeyCDTGKVKWLHUSRZ-UHFFFAOYSA-N
XLogP10.12
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.33
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine with MolForge

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Related Compounds

Tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate
CID 138689454
Tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate
CID 138689460
Tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 138689462
tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138689561
4-(4-Amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
CID 164998749
Tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-1-[4-(dimethylamino)butyl]-8-piperazin-1-ylimidazo[4,5-c]quinolin-4-amine;oxolane;2,2,2-trifluoroacetaldehyde
CID 165056851
tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 165063165
2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 165076998
Tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 171090823
1-[5-[4-[(2,4-Dimethoxyphenyl)methylamino]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171091000
1-[5-[4-[(2,4-Dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171091146
Tert-butyl 4-[2-[4-[(4-methoxyphenyl)methylamino]-2-phenylimidazo[4,5-c]quinolin-1-yl]ethyl]piperidine-1-carboxylate
CID 18668775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine (CID 163480025) is tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1Cc1ccc(OC)cc1OC.CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCNCC3)cc12.
What is the InChIKey of tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine?
The InChIKey is CDTGKVKWLHUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O6.C18H24N6/c1-9-10-11-36-44-37-38(47(36)26-28-13-16-31(50-6)24-35(28)52-8)32-22-29(45-18-20-46(21-19-45)40(48)53-41(2,3)4)14-17-33(32)43-39(37)42-25-27-12-15-30(49-5)23-34(27)51-7;1-2-3-4-15-22-16-13-11-12(24-9-7-20-8-10-24)5-6-14(13)21-18(19)17(16)23-15/h12-17,22-24H,9-11,18-21,25-26H2,1-8H3,(H,42,43);5-6,11,20H,2-4,7-10H2,1H3,(H2,19,21)(H,22,23).
What are the key properties of tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine?
tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine has a molecular weight of 1049.33 g/mol, XLogP of 10.12, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 163480025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).