N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

C60H58N10O7 — CID 166555959

About N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166555959) has the molecular formula C60H58N10O7 and a molecular weight of 1031.19 g/mol. Its IUPAC name is N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
• PubChem CID: 166555959
• Molecular Formula: C60H58N10O7
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.45
• IUPAC Name: N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
• SMILES: C=CC(=O)NCc1ccc(C(=O)Nc2ccccc2Oc2ccc(OCc3cnc(Cn4cc(CNCC#Cc5ccc6c(=O)n(CC7(O)CCN(C(=O)C[C@@H](C)c8ccccc8)CC7)cnc6c5)cn4)cn3)cc2)cc1
• InChI: InChI=1S/C60H58N10O7/c1-3-56(71)64-33-44-15-18-47(19-16-44)58(73)67-53-13-7-8-14-55(53)77-51-22-20-50(21-23-51)76-39-49-36-62-48(35-63-49)38-70-37-45(34-66-70)32-61-27-9-10-43-17-24-52-54(31-43)65-41-69(59(52)74)40-60(75)25-28-68(29-26-60)57(72)30-42(2)46-11-5-4-6-12-46/h3-8,11-24,31,34-37,41-42,61,75H,1,25-30,32-33,38-40H2,2H3,(H,64,71)(H,67,73)/t42-/m1/s1
• InChIKey: AAKSYQRZIATEST-HUESYALOSA-N
• XLogP: 7.55
• TPSA: 207.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?

The IUPAC name of N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 166555959) is N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide.

What is the SMILES notation for N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?

The canonical SMILES for N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)Nc2ccccc2Oc2ccc(OCc3cnc(Cn4cc(CNCC#Cc5ccc6c(=O)n(CC7(O)CCN(C(=O)C[C@@H](C)c8ccccc8)CC7)cnc6c5)cn4)cn3)cc2)cc1.

What is the InChIKey of N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?

The InChIKey is AAKSYQRZIATEST-HUESYALOSA-N. The full InChI is InChI=1S/C60H58N10O7/c1-3-56(71)64-33-44-15-18-47(19-16-44)58(73)67-53-13-7-8-14-55(53)77-51-22-20-50(21-23-51)76-39-49-36-62-48(35-63-49)38-70-37-45(34-66-70)32-61-27-9-10-43-17-24-52-54(31-43)65-41-69(59(52)74)40-60(75)25-28-68(29-26-60)57(72)30-42(2)46-11-5-4-6-12-46/h3-8,11-24,31,34-37,41-42,61,75H,1,25-30,32-33,38-40H2,2H3,(H,64,71)(H,67,73)/t42-/m1/s1.

What are the key properties of N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?

N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 1031.19 g/mol, XLogP of 7.55, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[5-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyrazin-2-yl]methoxy]phenoxy]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166555959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).