2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine

C28H41N7O — CID 169260510

IUPAC2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccc(N4CCN(C)CC4)cc3c2n1C/C=C/CNC1CCOCC1
InChIInChI=1S/C28H41N7O/c1-3-4-7-25-32-26-27(35(25)13-6-5-12-30-21-10-18-36-19-11-21)23-20-22(8-9-24(23)31-28(26)29)34-16-14-33(2)15-17-34/h5-6,8-9,20-21,30H,3-4,7,10-19H2,1-2H3,(H2,29,31)/b6-5+
InChIKeyDLHBLAOUGKLDQN-AATRIKPKSA-N
MW491.68 g/mol
LogP3.59
Rot. Bonds9

About 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine

2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 169260510) has the molecular formula C28H41N7O and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine
PubChem CID169260510
Molecular FormulaC28H41N7O
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccc(N4CCN(C)CC4)cc3c2n1C/C=C/CNC1CCOCC1
InChIInChI=1S/C28H41N7O/c1-3-4-7-25-32-26-27(35(25)13-6-5-12-30-21-10-18-36-19-11-21)23-20-22(8-9-24(23)31-28(26)29)34-16-14-33(2)15-17-34/h5-6,8-9,20-21,30H,3-4,7,10-19H2,1-2H3,(H2,29,31)/b6-5+
InChIKeyDLHBLAOUGKLDQN-AATRIKPKSA-N
XLogP3.59
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[[1-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 169260493
1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine
CID 177290907
2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine
CID 177290926
1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol
CID 155696696
tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate
CID 155696750
N-[(E)-4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)but-2-enyl]-2-hydroxy-N-piperidin-4-ylacetamide
CID 177290932
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289691
4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966240
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate
CID 25106691
4-amino-2-butyl-1-[2-[4-(methylaminomethyl)phenyl]ethyl]imidazo[4,5-c]quinoline-7-carboxylic acid
CID 170766181
4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966275

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine (CID 169260510) is 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(N)nc3ccc(N4CCN(C)CC4)cc3c2n1C/C=C/CNC1CCOCC1.
What is the InChIKey of 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is DLHBLAOUGKLDQN-AATRIKPKSA-N. The full InChI is InChI=1S/C28H41N7O/c1-3-4-7-25-32-26-27(35(25)13-6-5-12-30-21-10-18-36-19-11-21)23-20-22(8-9-24(23)31-28(26)29)34-16-14-33(2)15-17-34/h5-6,8-9,20-21,30H,3-4,7,10-19H2,1-2H3,(H2,29,31)/b6-5+.
What are the key properties of 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine?
2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 491.68 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(4-methylpiperazin-1-yl)-1-[(E)-4-(oxan-4-ylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 169260510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).