4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine

C46H53N9O — CID 66887758

IUPAC4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine
SMILESCC(C)Cn1c(=O)[nH]c2c(N)nc3ccccc3c21.CCCCNc1nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2n1CC(C)C
InChIInChI=1S/C32H37N5.C14H16N4O/c1-4-5-20-33-32-35-29-30(37(32)21-24(2)3)27-18-12-13-19-28(27)34-31(29)36(22-25-14-8-6-9-15-25)23-26-16-10-7-11-17-26;1-8(2)7-18-12-9-5-3-4-6-10(9)16-13(15)11(12)17-14(18)19/h6-19,24H,4-5,20-23H2,1-3H3,(H,33,35);3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,19)
InChIKeyCSAGTNKFVDJWBK-UHFFFAOYSA-N
MW747.99 g/mol
LogP9.78
Rot. Bonds13

About 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine

4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine (PubChem CID 66887758) has the molecular formula C46H53N9O and a molecular weight of 747.99 g/mol. Its IUPAC name is 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine.

Molecular Properties

Compound Name4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine
PubChem CID66887758
Molecular FormulaC46H53N9O
Molecular Weight747.99 g/mol
Exact Mass747.44
IUPAC Name4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine
SMILESCC(C)Cn1c(=O)[nH]c2c(N)nc3ccccc3c21.CCCCNc1nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2n1CC(C)C
InChIInChI=1S/C32H37N5.C14H16N4O/c1-4-5-20-33-32-35-29-30(37(32)21-24(2)3)27-18-12-13-19-28(27)34-31(29)36(22-25-14-8-6-9-15-25)23-26-16-10-7-11-17-26;1-8(2)7-18-12-9-5-3-4-6-10(9)16-13(15)11(12)17-14(18)19/h6-19,24H,4-5,20-23H2,1-3H3,(H,33,35);3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,19)
InChIKeyCSAGTNKFVDJWBK-UHFFFAOYSA-N
XLogP9.78
TPSA122.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine?
The IUPAC name of 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine (CID 66887758) is 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine.
What is the SMILES notation for 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine?
The canonical SMILES for 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine is CC(C)Cn1c(=O)[nH]c2c(N)nc3ccccc3c21.CCCCNc1nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2n1CC(C)C.
What is the InChIKey of 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine?
The InChIKey is CSAGTNKFVDJWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5.C14H16N4O/c1-4-5-20-33-32-35-29-30(37(32)21-24(2)3)27-18-12-13-19-28(27)34-31(29)36(22-25-14-8-6-9-15-25)23-26-16-10-7-11-17-26;1-8(2)7-18-12-9-5-3-4-6-10(9)16-13(15)11(12)17-14(18)19/h6-19,24H,4-5,20-23H2,1-3H3,(H,33,35);3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,19).
What are the key properties of 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine?
4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine has a molecular weight of 747.99 g/mol, XLogP of 9.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine is sourced from PubChem (CID 66887758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).