4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine

C38H51FN8 — CID 171641098

About 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine

4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine (PubChem CID 171641098) has the molecular formula C38H51FN8 and a molecular weight of 638.88 g/mol. Its IUPAC name is 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine.

Molecular Properties

• Compound Name: 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine
• PubChem CID: 171641098
• Molecular Formula: C38H51FN8
• Molecular Weight: 638.88 g/mol
• Exact Mass: 638.42
• IUPAC Name: 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine
• SMILES: C=C(c1cc2n(n1)CCCN(c1nc(CCC34CCCN3CC(F)C4)nc3c1CCC1(C3)c3cc(N)ccc3CC1(C)C)C2)N(C)C
• InChI: InChI=1S/C38H51FN8/c1-25(44(4)5)32-19-29-24-45(15-7-17-47(29)43-32)35-30-10-14-38(31-18-28(40)9-8-26(31)20-36(38,2)3)22-33(30)41-34(42-35)11-13-37-12-6-16-46(37)23-27(39)21-37/h8-9,18-19,27H,1,6-7,10-17,20-24,40H2,2-5H3
• InChIKey: QQBADJMDLRKBNN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 79.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.88
LogP ≤ 5	5.72
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'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine?

The IUPAC name of 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine (CID 171641098) is 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine.

What is the SMILES notation for 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine?

The canonical SMILES for 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine is C=C(c1cc2n(n1)CCCN(c1nc(CCC34CCCN3CC(F)C4)nc3c1CCC1(C3)c3cc(N)ccc3CC1(C)C)C2)N(C)C.

What is the InChIKey of 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine?

The InChIKey is QQBADJMDLRKBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51FN8/c1-25(44(4)5)32-19-29-24-45(15-7-17-47(29)43-32)35-30-10-14-38(31-18-28(40)9-8-26(31)20-36(38,2)3)22-33(30)41-34(42-35)11-13-37-12-6-16-46(37)23-27(39)21-37/h8-9,18-19,27H,1,6-7,10-17,20-24,40H2,2-5H3.

What are the key properties of 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine?

4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine has a molecular weight of 638.88 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2,2-dimethylspiro[1H-indene-3,7'-6,8-dihydro-5H-quinazoline]-5-amine is sourced from PubChem (CID 171641098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).