[(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate

C43H41F4N5O4 — CID 176739977

About [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate

[(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate (PubChem CID 176739977) has the molecular formula C43H41F4N5O4 and a molecular weight of 767.82 g/mol. Its IUPAC name is [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate
• PubChem CID: 176739977
• Molecular Formula: C43H41F4N5O4
• Molecular Weight: 767.82 g/mol
• Exact Mass: 767.31
• IUPAC Name: [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate
• SMILES: CC#Cc1c(F)ccc2cc(C)cc(-c3ncc4c(N5CCCC(F)(F)C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)Oc5ccc(C)cc5)CC6)nc4c3F)c12
• InChI: InChI=1S/C43H41F4N5O4/c1-4-7-31-34(44)13-10-28-20-27(3)21-32(35(28)31)37-36(45)38-33(22-48-37)39(51-18-6-16-43(46,47)24-51)50-40(49-38)55-25-42-15-5-19-52(42)29(14-17-42)23-54-41(53)56-30-11-8-26(2)9-12-30/h8-13,20-22,29H,5-6,14-19,23-25H2,1-3H3/t29-,42-/m0/s1
• InChIKey: KAWBRSXLPAZJDU-WHAQVLKXSA-N
• XLogP: 8.94
• TPSA: 89.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.82
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate?

The IUPAC name of [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate (CID 176739977) is [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate.

What is the SMILES notation for [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate?

The canonical SMILES for [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate is CC#Cc1c(F)ccc2cc(C)cc(-c3ncc4c(N5CCCC(F)(F)C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)Oc5ccc(C)cc5)CC6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate?

The InChIKey is KAWBRSXLPAZJDU-WHAQVLKXSA-N. The full InChI is InChI=1S/C43H41F4N5O4/c1-4-7-31-34(44)13-10-28-20-27(3)21-32(35(28)31)37-36(45)38-33(22-48-37)39(51-18-6-16-43(46,47)24-51)50-40(49-38)55-25-42-15-5-19-52(42)29(14-17-42)23-54-41(53)56-30-11-8-26(2)9-12-30/h8-13,20-22,29H,5-6,14-19,23-25H2,1-3H3/t29-,42-/m0/s1.

What are the key properties of [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate?

[(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate has a molecular weight of 767.82 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[4-(3,3-difluoropiperidin-1-yl)-8-fluoro-7-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl (4-methylphenyl) carbonate is sourced from PubChem (CID 176739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).