4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione

C₂₅H₃₀ClN₇O₃ — CID 155038071

About 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione

4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione (PubChem CID 155038071) has the molecular formula C₂₅H₃₀ClN₇O₃ and a molecular weight of 512.01 g/mol. Its IUPAC name is 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione.

Molecular Properties

• Compound Name: 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione
• PubChem CID: 155038071
• Molecular Formula: C₂₅H₃₀ClN₇O₃
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.21
• IUPAC Name: 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione
• SMILES: CC(C)NCC(C(=O)N1C2CCC1CN(c1ncnc3[nH]c(=O)c(=O)n(C)c13)C2)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H30ClN7O3/c1-14(2)27-10-19(15-4-6-16(26)7-5-15)24(35)33-17-8-9-18(33)12-32(11-17)22-20-21(28-13-29-22)30-23(34)25(36)31(20)3/h4-7,13-14,17-19,27H,8-12H2,1-3H3,(H,28,29,30,34)
• InChIKey: XSVZPWUNYYAUMK-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione?

The IUPAC name of 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione (CID 155038071) is 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione.

What is the SMILES notation for 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione?

The canonical SMILES for 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione is CC(C)NCC(C(=O)N1C2CCC1CN(c1ncnc3[nH]c(=O)c(=O)n(C)c13)C2)c1ccc(Cl)cc1.

What is the InChIKey of 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione?

The InChIKey is XSVZPWUNYYAUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3/c1-14(2)27-10-19(15-4-6-16(26)7-5-15)24(35)33-17-8-9-18(33)12-32(11-17)22-20-21(28-13-29-22)30-23(34)25(36)31(20)3/h4-7,13-14,17-19,27H,8-12H2,1-3H3,(H,28,29,30,34).

What are the key properties of 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione?

4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione has a molecular weight of 512.01 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-8H-pteridine-6,7-dione is sourced from PubChem (CID 155038071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155038071 — identifiers, structure, computed properties (public domain)

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