1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane

C35H56BrN5O — CID 155696628

IUPAC1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane
SMILESCC.CC.CCC(C)C.CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(Br)cc3c2n1CCCN
InChIInChI=1S/C26H32BrN5O.C5H12.2C2H6/c1-4-5-7-23-31-24-25(32(23)13-6-12-28)20-15-19(27)10-11-21(20)30-26(24)29-16-18-9-8-17(2)14-22(18)33-3;1-4-5(2)3;2*1-2/h8-11,14-15H,4-7,12-13,16,28H2,1-3H3,(H,29,30);5H,4H2,1-3H3;2*1-2H3
InChIKeyMUOIBSMOTNGNMS-UHFFFAOYSA-N
MW642.77 g/mol
LogP10.07
Rot. Bonds11

About 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane

1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane (PubChem CID 155696628) has the molecular formula C35H56BrN5O and a molecular weight of 642.77 g/mol. Its IUPAC name is 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane.

Molecular Properties

Compound Name1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane
PubChem CID155696628
Molecular FormulaC35H56BrN5O
Molecular Weight642.77 g/mol
Exact Mass641.37
IUPAC Name1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane
SMILESCC.CC.CCC(C)C.CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(Br)cc3c2n1CCCN
InChIInChI=1S/C26H32BrN5O.C5H12.2C2H6/c1-4-5-7-23-31-24-25(32(23)13-6-12-28)20-15-19(27)10-11-21(20)30-26(24)29-16-18-9-8-17(2)14-22(18)33-3;1-4-5(2)3;2*1-2/h8-11,14-15H,4-7,12-13,16,28H2,1-3H3,(H,29,30);5H,4H2,1-3H3;2*1-2H3
InChIKeyMUOIBSMOTNGNMS-UHFFFAOYSA-N
XLogP10.07
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane with MolForge

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Related Compounds

N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 5328398
N''-{6-bromo-2-[(E)-2-(4-methoxyphenyl)vinyl]quinazolin-4-yl}-N,N-diethylpropane-1,3-diamine
CID 90479851
N-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121453161
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(1-methylindol-2-yl)pyrimidin-4-amine
CID 127034852
1-benzyl-2-butyl-6-N-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine
CID 72698139
2-Butyl-1-[(3-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 160695008
2-Butyl-1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 164926425
5-(2-methoxy-4-(piperazin-1-ylmethyl)benzyl)-N4-pentyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 118484088
N-{6-bromo-2-[(E)-2-(4-methoxyphenyl)vinyl]quinazolin-4-yl}propane-1,3-diamine
CID 121453037
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((9-bromo-6H-indolo(2,3-b)quinoxalin-6-yl)methyl)-4-(4-methoxyphenyl)-
CID 3065969
1-(2-Methylpropyl)-2-phenoxyimidazo[4,5-c]quinolin-4-amine
CID 11427554
3-[6-Bromo-3-[(2-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 60155092

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane?
The IUPAC name of 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane (CID 155696628) is 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane.
What is the SMILES notation for 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane?
The canonical SMILES for 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane is CC.CC.CCC(C)C.CCCCc1nc2c(NCc3ccc(C)cc3OC)nc3ccc(Br)cc3c2n1CCCN.
What is the InChIKey of 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane?
The InChIKey is MUOIBSMOTNGNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O.C5H12.2C2H6/c1-4-5-7-23-31-24-25(32(23)13-6-12-28)20-15-19(27)10-11-21(20)30-26(24)29-16-18-9-8-17(2)14-22(18)33-3;1-4-5(2)3;2*1-2/h8-11,14-15H,4-7,12-13,16,28H2,1-3H3,(H,29,30);5H,4H2,1-3H3;2*1-2H3.
What are the key properties of 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane?
1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane has a molecular weight of 642.77 g/mol, XLogP of 10.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-8-bromo-2-butyl-N-[(2-methoxy-4-methylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane;2-methylbutane is sourced from PubChem (CID 155696628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).