[butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate

C36H46N6O7 — CID 153389074

IUPAC[butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate
SMILESCCCCc1nc2c(N)nc3cc(C(C)(C)C(C)(C)NC(=O)CCC(=O)ON(C=O)C(=O)CCC)ccc3c2n1Cc1cc(O)ccc1O
InChIInChI=1S/C36H46N6O7/c1-7-9-11-28-39-32-33(41(28)20-22-18-24(44)13-15-27(22)45)25-14-12-23(19-26(25)38-34(32)37)35(3,4)36(5,6)40-29(46)16-17-31(48)49-42(21-43)30(47)10-8-2/h12-15,18-19,21,44-45H,7-11,16-17,20H2,1-6H3,(H2,37,38)(H,40,46)
InChIKeyYMAFCONPBGWZGM-UHFFFAOYSA-N
MW674.80 g/mol
LogP5.16
Rot. Bonds14

About [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate

[butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate (PubChem CID 153389074) has the molecular formula C36H46N6O7 and a molecular weight of 674.80 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate
PubChem CID153389074
Molecular FormulaC36H46N6O7
Molecular Weight674.80 g/mol
Exact Mass674.34
IUPAC Name[butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate
SMILESCCCCc1nc2c(N)nc3cc(C(C)(C)C(C)(C)NC(=O)CCC(=O)ON(C=O)C(=O)CCC)ccc3c2n1Cc1cc(O)ccc1O
InChIInChI=1S/C36H46N6O7/c1-7-9-11-28-39-32-33(41(28)20-22-18-24(44)13-15-27(22)45)25-14-12-23(19-26(25)38-34(32)37)35(3,4)36(5,6)40-29(46)16-17-31(48)49-42(21-43)30(47)10-8-2/h12-15,18-19,21,44-45H,7-11,16-17,20H2,1-6H3,(H2,37,38)(H,40,46)
InChIKeyYMAFCONPBGWZGM-UHFFFAOYSA-N
XLogP5.16
TPSA189.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

[2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
CID 153388980
N-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]propanamide;ethane
CID 153389076
2-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]benzene-1,4-diol
CID 153143132
[3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
CID 153388899
N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide
CID 158824435
N-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]formamide;(2,5-dioxopyrrolidin-1-yl) pentanoate
CID 153389087
3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 153388972
N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide
CID 160710706
1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione
CID 158109982
N-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methyl]formamide;ethane;propane
CID 153388831
(2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate
CID 147696043
4-[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]-1-bromobutan-2-one
CID 158055090

Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate (CID 153389074) is [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate is CCCCc1nc2c(N)nc3cc(C(C)(C)C(C)(C)NC(=O)CCC(=O)ON(C=O)C(=O)CCC)ccc3c2n1Cc1cc(O)ccc1O.
What is the InChIKey of [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is YMAFCONPBGWZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O7/c1-7-9-11-28-39-32-33(41(28)20-22-18-24(44)13-15-27(22)45)25-14-12-23(19-26(25)38-34(32)37)35(3,4)36(5,6)40-29(46)16-17-31(48)49-42(21-43)30(47)10-8-2/h12-15,18-19,21,44-45H,7-11,16-17,20H2,1-6H3,(H2,37,38)(H,40,46).
What are the key properties of [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate?
[butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 674.80 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 4-[[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-2,3-dimethylbutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 153389074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).