methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate

C29H30FN5O4 — CID 166139918

About methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate

methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate (PubChem CID 166139918) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate
• PubChem CID: 166139918
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate
• SMILES: COC(=O)CCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cc(O)cc4ccccc34)ncc12
• InChI: InChI=1S/C29H30FN5O4/c1-38-23(37)8-11-31-27-22-16-32-25(21-15-19(36)14-18-6-2-3-7-20(18)21)24(30)26(22)33-28(34-27)39-17-29-9-4-12-35(29)13-5-10-29/h2-3,6-7,14-16,36H,4-5,8-13,17H2,1H3,(H,31,33,34)
• InChIKey: GTEHOPFPDRCARY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate?

The IUPAC name of methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate (CID 166139918) is methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate.

What is the SMILES notation for methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate?

The canonical SMILES for methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate is COC(=O)CCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cc(O)cc4ccccc34)ncc12.

What is the InChIKey of methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate?

The InChIKey is GTEHOPFPDRCARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-38-23(37)8-11-31-27-22-16-32-25(21-15-19(36)14-18-6-2-3-7-20(18)21)24(30)26(22)33-28(34-27)39-17-29-9-4-12-35(29)13-5-10-29/h2-3,6-7,14-16,36H,4-5,8-13,17H2,1H3,(H,31,33,34).

What are the key properties of methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate?

methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate has a molecular weight of 531.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 166139918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).