N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide

C37H38F2N6O4 — CID 168987645

About N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide

N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide (PubChem CID 168987645) has the molecular formula C37H38F2N6O4 and a molecular weight of 668.75 g/mol. Its IUPAC name is N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide
• PubChem CID: 168987645
• Molecular Formula: C37H38F2N6O4
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.29
• IUPAC Name: N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC[C@@](C)(O)C[C@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C37H38F2N6O4/c1-4-25-28(38)9-8-22-16-24(46)17-26(30(22)25)32-31(39)33-27(19-40-32)34(44-15-12-36(3,48)18-23(20-44)41-29(47)5-2)43-35(42-33)49-21-37-10-6-13-45(37)14-7-11-37/h1,5,8-9,16-17,19,23,46,48H,2,6-7,10-15,18,20-21H2,3H3,(H,41,47)/t23-,36+/m0/s1
• InChIKey: JJLZSZMZKBRPCY-RJVOLCHMSA-N
• XLogP: 4.84
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide (CID 168987645) is N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC[C@@](C)(O)C[C@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide?

The InChIKey is JJLZSZMZKBRPCY-RJVOLCHMSA-N. The full InChI is InChI=1S/C37H38F2N6O4/c1-4-25-28(38)9-8-22-16-24(46)17-26(30(22)25)32-31(39)33-27(19-40-32)34(44-15-12-36(3,48)18-23(20-44)41-29(47)5-2)43-35(42-33)49-21-37-10-6-13-45(37)14-7-11-37/h1,5,8-9,16-17,19,23,46,48H,2,6-7,10-15,18,20-21H2,3H3,(H,41,47)/t23-,36+/m0/s1.

What are the key properties of N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide?

N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide has a molecular weight of 668.75 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylazepan-3-yl]prop-2-enamide is sourced from PubChem (CID 168987645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).