methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate

C27H28N6O2 — CID 130289829

IUPACmethyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C27H28N6O2/c1-3-4-5-23-31-24-25(21-11-10-20(27(34)35-2)14-22(21)30-26(24)28)33(23)16-19-8-6-18(7-9-19)15-32-13-12-29-17-32/h6-14,17H,3-5,15-16H2,1-2H3,(H2,28,30)
InChIKeyKRKZZTKAAMROPY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.59
Rot. Bonds8

About methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289829) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289829
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Namemethyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C27H28N6O2/c1-3-4-5-23-31-24-25(21-11-10-20(27(34)35-2)14-22(21)30-26(24)28)33(23)16-19-8-6-18(7-9-19)15-32-13-12-29-17-32/h6-14,17H,3-5,15-16H2,1-2H3,(H2,28,30)
InChIKeyKRKZZTKAAMROPY-UHFFFAOYSA-N
XLogP4.59
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate (CID 130289829) is methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is KRKZZTKAAMROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-3-4-5-23-31-24-25(21-11-10-20(27(34)35-2)14-22(21)30-26(24)28)33(23)16-19-8-6-18(7-9-19)15-32-13-12-29-17-32/h6-14,17H,3-5,15-16H2,1-2H3,(H2,28,30).
What are the key properties of methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).