1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C62H69N11O5 — CID 176976674

About 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976674) has the molecular formula C62H69N11O5 and a molecular weight of 1048.31 g/mol. Its IUPAC name is 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176976674
• Molecular Formula: C62H69N11O5
• Molecular Weight: 1048.31 g/mol
• Exact Mass: 1047.55
• IUPAC Name: 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: [H]/N=C/c1c(N)ccc(C)c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)NC(=C)c1nn(C(C(=C)N3CC(O)CC3C(=O)NC(C)c3ccc(C#C)cc3)C(C)C)cc1-2
• InChI: InChI=1S/C62H69N11O5/c1-8-38-10-13-40(14-11-38)35(5)67-61(75)53-25-44(74)30-71(53)37(7)58(33(2)3)73-31-50-46-17-12-39(23-52(46)66-36(6)56(50)70-73)32-77-59-55(54-34(4)9-18-51(64)49(54)27-63)47(41-15-16-41)26-48-57(59)68-62(78-45-19-21-76-22-20-45)69-60(48)72-29-42-24-43(72)28-65-42/h1,9-14,17-18,23,26-27,31,33,35,41-45,53,58,63,65-66,74H,6-7,15-16,19-22,24-25,28-30,32,64H2,2-5H3,(H,67,75)/b63-27+
• InChIKey: NDOITNQFTJTIBJ-SWANYASNSA-N
• XLogP: 9.01
• TPSA: 201.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1048.31
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976674) is 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is [H]/N=C/c1c(N)ccc(C)c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)NC(=C)c1nn(C(C(=C)N3CC(O)CC3C(=O)NC(C)c3ccc(C#C)cc3)C(C)C)cc1-2.

What is the InChIKey of 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NDOITNQFTJTIBJ-SWANYASNSA-N. The full InChI is InChI=1S/C62H69N11O5/c1-8-38-10-13-40(14-11-38)35(5)67-61(75)53-25-44(74)30-71(53)37(7)58(33(2)3)73-31-50-46-17-12-39(23-52(46)66-36(6)56(50)70-73)32-77-59-55(54-34(4)9-18-51(64)49(54)27-63)47(41-15-16-41)26-48-57(59)68-62(78-45-19-21-76-22-20-45)69-60(48)72-29-42-24-43(72)28-65-42/h1,9-14,17-18,23,26-27,31,33,35,41-45,53,58,63,65-66,74H,6-7,15-16,19-22,24-25,28-30,32,64H2,2-5H3,(H,67,75)/b63-27+.

What are the key properties of 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1048.31 g/mol, XLogP of 9.01, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[[7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-methylidene-5H-pyrazolo[3,4-c]quinolin-2-yl]-4-methylpent-1-en-2-yl]-N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).