4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide

C57H60N10O6 — CID 166555053

IUPAC4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide
SMILESC[C@@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7NC(=O)c7ccc(CN)cc7)cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C57H60N10O6/c1-40(44-9-3-2-4-10-44)28-54(68)65-26-23-57(71,24-27-65)38-66-39-62-52-29-41(15-22-50(52)56(66)70)8-7-25-59-31-43-32-63-67(35-43)36-46-33-61-47(34-60-46)37-72-48-18-20-49(21-19-48)73-53-12-6-5-11-51(53)64-55(69)45-16-13-42(30-58)14-17-45/h2-6,9-22,29,32-35,39-40,59,71H,7-8,23-28,30-31,36-38,58H2,1H3,(H,64,69)/t40-/m0/s1
InChIKeyUCDTVKJALIIOCS-FAIXQHPJSA-N
MW981.17 g/mol
LogP7.78
Rot. Bonds21

About 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide

4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide (PubChem CID 166555053) has the molecular formula C57H60N10O6 and a molecular weight of 981.17 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide
PubChem CID166555053
Molecular FormulaC57H60N10O6
Molecular Weight981.17 g/mol
Exact Mass980.47
IUPAC Name4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide
SMILESC[C@@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7NC(=O)c7ccc(CN)cc7)cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C57H60N10O6/c1-40(44-9-3-2-4-10-44)28-54(68)65-26-23-57(71,24-27-65)38-66-39-62-52-29-41(15-22-50(52)56(66)70)8-7-25-59-31-43-32-63-67(35-43)36-46-33-61-47(34-60-46)37-72-48-18-20-49(21-19-48)73-53-12-6-5-11-51(53)64-55(69)45-16-13-42(30-58)14-17-45/h2-6,9-22,29,32-35,39-40,59,71H,7-8,23-28,30-31,36-38,58H2,1H3,(H,64,69)/t40-/m0/s1
InChIKeyUCDTVKJALIIOCS-FAIXQHPJSA-N
XLogP7.78
TPSA204.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.17
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide (CID 166555053) is 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide is C[C@@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7NC(=O)c7ccc(CN)cc7)cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide?
The InChIKey is UCDTVKJALIIOCS-FAIXQHPJSA-N. The full InChI is InChI=1S/C57H60N10O6/c1-40(44-9-3-2-4-10-44)28-54(68)65-26-23-57(71,24-27-65)38-66-39-62-52-29-41(15-22-50(52)56(66)70)8-7-25-59-31-43-32-63-67(35-43)36-46-33-61-47(34-60-46)37-72-48-18-20-49(21-19-48)73-53-12-6-5-11-51(53)64-55(69)45-16-13-42(30-58)14-17-45/h2-6,9-22,29,32-35,39-40,59,71H,7-8,23-28,30-31,36-38,58H2,1H3,(H,64,69)/t40-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide?
4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide has a molecular weight of 981.17 g/mol, XLogP of 7.78, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]benzamide is sourced from PubChem (CID 166555053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).