4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine

C32H33FN6O3 — CID 166139970

About 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine

4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine (PubChem CID 166139970) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine
• PubChem CID: 166139970
• Molecular Formula: C32H33FN6O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine
• SMILES: COCOc1cc(-c2ncc3c(N4CC5CNCC5C4)nc(OC4=C5CCCN5CC4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C32H33FN6O3/c1-40-18-41-22-11-19-5-2-3-6-23(19)24(12-22)29-28(33)30-25(15-35-29)31(39-16-20-13-34-14-21(20)17-39)37-32(36-30)42-27-8-10-38-9-4-7-26(27)38/h2-3,5-6,11-12,15,20-21,34H,4,7-10,13-14,16-18H2,1H3
• InChIKey: UBCVADDLPZQKEI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine (CID 166139970) is 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine is COCOc1cc(-c2ncc3c(N4CC5CNCC5C4)nc(OC4=C5CCCN5CC4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine?

The InChIKey is UBCVADDLPZQKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-40-18-41-22-11-19-5-2-3-6-23(19)24(12-22)29-28(33)30-25(15-35-29)31(39-16-20-13-34-14-21(20)17-39)37-32(36-30)42-27-8-10-38-9-4-7-26(27)38/h2-3,5-6,11-12,15,20-21,34H,4,7-10,13-14,16-18H2,1H3.

What are the key properties of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine?

4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine has a molecular weight of 568.65 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3,5,6,7-tetrahydro-2H-pyrrolizin-1-yloxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 166139970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).