7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one

C49H53N9O5 — CID 166555278

IUPAC7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7N)cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C49H53N9O5/c1-35(38-9-3-2-4-10-38)24-47(59)56-22-19-49(61,20-23-56)33-57-34-54-45-25-36(13-18-43(45)48(57)60)8-7-21-51-26-37-27-55-58(30-37)31-39-28-53-40(29-52-39)32-62-41-14-16-42(17-15-41)63-46-12-6-5-11-44(46)50/h2-6,9-18,25,27-30,34-35,51,61H,7-8,19-24,26,31-33,50H2,1H3/t35-/m1/s1
InChIKeyHIJGTRCCWQWGQE-PGUFJCEWSA-N
MW848.02 g/mol
LogP6.65
Rot. Bonds18

About 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one

7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 166555278) has the molecular formula C49H53N9O5 and a molecular weight of 848.02 g/mol. Its IUPAC name is 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID166555278
Molecular FormulaC49H53N9O5
Molecular Weight848.02 g/mol
Exact Mass847.42
IUPAC Name7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7N)cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C49H53N9O5/c1-35(38-9-3-2-4-10-38)24-47(59)56-22-19-49(61,20-23-56)33-57-34-54-45-25-36(13-18-43(45)48(57)60)8-7-21-51-26-37-27-55-58(30-37)31-39-28-53-40(29-52-39)32-62-41-14-16-42(17-15-41)63-46-12-6-5-11-44(46)50/h2-6,9-18,25,27-30,34-35,51,61H,7-8,19-24,26,31-33,50H2,1H3/t35-/m1/s1
InChIKeyHIJGTRCCWQWGQE-PGUFJCEWSA-N
XLogP6.65
TPSA175.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.02
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one (CID 166555278) is 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7N)cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is HIJGTRCCWQWGQE-PGUFJCEWSA-N. The full InChI is InChI=1S/C49H53N9O5/c1-35(38-9-3-2-4-10-38)24-47(59)56-22-19-49(61,20-23-56)33-57-34-54-45-25-36(13-18-43(45)48(57)60)8-7-21-51-26-37-27-55-58(30-37)31-39-28-53-40(29-52-39)32-62-41-14-16-42(17-15-41)63-46-12-6-5-11-44(46)50/h2-6,9-18,25,27-30,34-35,51,61H,7-8,19-24,26,31-33,50H2,1H3/t35-/m1/s1.
What are the key properties of 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 848.02 g/mol, XLogP of 6.65, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[1-[[5-[[4-(2-aminophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]propyl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 166555278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).