1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine

C29H39N5 — CID 177290907

IUPAC1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1C/C=C/CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H39N5/c1-2-3-10-25-33-26-27(23-8-4-5-9-24(23)32-28(26)30)34(25)12-7-6-11-31-19-29-16-20-13-21(17-29)15-22(14-20)18-29/h4-9,20-22,31H,2-3,10-19H2,1H3,(H2,30,32)/b7-6+
InChIKeyRTEGGSXMUUICSY-VOTSOKGWSA-N
MW457.67 g/mol
LogP5.87
Rot. Bonds9

About 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine

1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine (PubChem CID 177290907) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine
PubChem CID177290907
Molecular FormulaC29H39N5
Molecular Weight457.67 g/mol
Exact Mass457.32
IUPAC Name1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1C/C=C/CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H39N5/c1-2-3-10-25-33-26-27(23-8-4-5-9-24(23)32-28(26)30)34(25)12-7-6-11-31-19-29-16-20-13-21(17-29)15-22(14-20)18-29/h4-9,20-22,31H,2-3,10-19H2,1H3,(H2,30,32)/b7-6+
InChIKeyRTEGGSXMUUICSY-VOTSOKGWSA-N
XLogP5.87
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.67
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)but-2-enyl]piperazin-2-one
CID 169260485
2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine
CID 177290926
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
N-[(E)-4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)but-2-enyl]-2-hydroxy-N-piperidin-4-ylacetamide
CID 177290932
[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
2-butyl-1-[[1-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 169260493
2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 138618993
2-butyl-1-(furan-3-ylmethyl)imidazo[4,5-c]quinolin-4-amine
CID 177376202
1-(2-methylpropyl)-2-pentylimidazo[4,5-c]quinolin-4-amine
CID 11185992
3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropane-1-thiol
CID 166933556
2-butyl-1-(2,2-dimethylpentyl)imidazo[4,5-c]quinolin-4-amine
CID 170078321

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine (CID 177290907) is 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(N)nc3ccccc3c2n1C/C=C/CNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine?
The InChIKey is RTEGGSXMUUICSY-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H39N5/c1-2-3-10-25-33-26-27(23-8-4-5-9-24(23)32-28(26)30)34(25)12-7-6-11-31-19-29-16-20-13-21(17-29)15-22(14-20)18-29/h4-9,20-22,31H,2-3,10-19H2,1H3,(H2,30,32)/b7-6+.
What are the key properties of 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine?
1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine has a molecular weight of 457.67 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 177290907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).