4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline

C₃₉H₅₆N₈ — CID 171641157

About 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline

4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline (PubChem CID 171641157) has the molecular formula C₃₉H₅₆N₈ and a molecular weight of 636.93 g/mol. Its IUPAC name is 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline
• PubChem CID: 171641157
• Molecular Formula: C₃₉H₅₆N₈
• Molecular Weight: 636.93 g/mol
• Exact Mass: 636.46
• IUPAC Name: 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline
• SMILES: C=C(c1cc2n(n1)CCCN(c1nc(CCC34CCCN3CCC4)nc3c1CCC(C)(CC(C)(C)c1ccc(N)cc1)C3)C2)N(C)C
• InChI: InChI=1S/C39H56N8/c1-28(44(5)6)33-24-31-26-45(20-9-23-47(31)43-33)36-32-14-18-38(4,27-37(2,3)29-10-12-30(40)13-11-29)25-34(32)41-35(42-36)15-19-39-16-7-21-46(39)22-8-17-39/h10-13,24H,1,7-9,14-23,25-27,40H2,2-6H3
• InChIKey: YASWIXXGNCWZPF-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 79.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.93
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline?

The IUPAC name of 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline (CID 171641157) is 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline.

What is the SMILES notation for 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline?

The canonical SMILES for 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline is C=C(c1cc2n(n1)CCCN(c1nc(CCC34CCCN3CCC4)nc3c1CCC(C)(CC(C)(C)c1ccc(N)cc1)C3)C2)N(C)C.

What is the InChIKey of 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline?

The InChIKey is YASWIXXGNCWZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N8/c1-28(44(5)6)33-24-31-26-45(20-9-23-47(31)43-33)36-32-14-18-38(4,27-37(2,3)29-10-12-30(40)13-11-29)25-34(32)41-35(42-36)15-19-39-16-7-21-46(39)22-8-17-39/h10-13,24H,1,7-9,14-23,25-27,40H2,2-6H3.

What are the key properties of 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline?

4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline has a molecular weight of 636.93 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-7-methyl-6,8-dihydro-5H-quinazolin-7-yl]-2-methylpropan-2-yl]aniline is sourced from PubChem (CID 171641157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171641157 — identifiers, structure, computed properties (public domain)

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