CID 153388912

C31H37InN5O6P — CID 153388912

IUPAC—
SMILESC#C.C#CC(=O)NC(C)(C)[In].CCCCc1nc2c(N)nc3cc(CC)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O
InChIInChI=1S/C23H27N4O5P.C6H8NO.C2H2.In/c1-3-5-9-19-26-20-21(16-11-10-14(4-2)12-17(16)25-23(20)24)27(19)13-15-7-6-8-18(22(15)28)32-33(29,30)31;1-4-6(8)7-5(2)3;1-2;/h6-8,10-12,28H,3-5,9,13H2,1-2H3,(H2,24,25)(H2,29,30,31);1H,2-3H3,(H,7,8);1-2H;
InChIKeyLTGQDHGJDCQCJU-UHFFFAOYSA-N
MW721.46 g/mol
LogP4.19
Rot. Bonds9

About CID 153388912

CID 153388912 (PubChem CID 153388912) has the molecular formula C31H37InN5O6P and a molecular weight of 721.46 g/mol.

Molecular Properties

Compound NameCID 153388912
PubChem CID153388912
Molecular FormulaC31H37InN5O6P
Molecular Weight721.46 g/mol
Exact Mass721.15
IUPAC Name—
SMILESC#C.C#CC(=O)NC(C)(C)[In].CCCCc1nc2c(N)nc3cc(CC)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O
InChIInChI=1S/C23H27N4O5P.C6H8NO.C2H2.In/c1-3-5-9-19-26-20-21(16-11-10-14(4-2)12-17(16)25-23(20)24)27(19)13-15-7-6-8-18(22(15)28)32-33(29,30)31;1-4-6(8)7-5(2)3;1-2;/h6-8,10-12,28H,3-5,9,13H2,1-2H3,(H2,24,25)(H2,29,30,31);1H,2-3H3,(H,7,8);1-2H;
InChIKeyLTGQDHGJDCQCJU-UHFFFAOYSA-N
XLogP4.19
TPSA172.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.46
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 158178184
[3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 158562204
[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 147028427
[3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 159856081
[3-[[4-amino-2-butyl-7-[3-[3-[(2-iodoacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 159165471
[3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 160982924
2-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol;[2-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
CID 161113391
(2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate
CID 159682832
[2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide
CID 159864341
[2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 158211188
[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
[2-[[4-amino-2-butyl-7-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-phosphonooxyphenyl] dihydrogen phosphate
CID 160835558

Frequently Asked Questions

What is the IUPAC name of CID 153388912?
The IUPAC name of CID 153388912 (CID 153388912) is not available.
What is the SMILES notation for CID 153388912?
The canonical SMILES for CID 153388912 is C#C.C#CC(=O)NC(C)(C)[In].CCCCc1nc2c(N)nc3cc(CC)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O.
What is the InChIKey of CID 153388912?
The InChIKey is LTGQDHGJDCQCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O5P.C6H8NO.C2H2.In/c1-3-5-9-19-26-20-21(16-11-10-14(4-2)12-17(16)25-23(20)24)27(19)13-15-7-6-8-18(22(15)28)32-33(29,30)31;1-4-6(8)7-5(2)3;1-2;/h6-8,10-12,28H,3-5,9,13H2,1-2H3,(H2,24,25)(H2,29,30,31);1H,2-3H3,(H,7,8);1-2H;.
What are the key properties of CID 153388912?
CID 153388912 has a molecular weight of 721.46 g/mol, XLogP of 4.19, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153388912 is sourced from PubChem (CID 153388912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).