[(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate

C37H46FN7O4 — CID 169305558

About [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate

[(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate (PubChem CID 169305558) has the molecular formula C37H46FN7O4 and a molecular weight of 671.82 g/mol. Its IUPAC name is [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate
• PubChem CID: 169305558
• Molecular Formula: C37H46FN7O4
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.36
• IUPAC Name: [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@]56CCCN5[C@@H](COC(=O)NC)CC6)nc4c3F)c12
• InChI: InChI=1S/C37H46FN7O4/c1-5-23-9-6-10-24-17-26(46)18-27(29(23)24)31-30(38)32-28(19-40-31)33(41-21-36(44(3)4)12-7-13-36)43-34(42-32)49-22-37-14-8-16-45(37)25(11-15-37)20-48-35(47)39-2/h6,9-10,17-19,25,46H,5,7-8,11-16,20-22H2,1-4H3,(H,39,47)(H,41,42,43)/t25-,37-/m1/s1
• InChIKey: NTQKNWVBAXGSKX-TWEZTRHFSA-N
• XLogP: 5.88
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate?

The IUPAC name of [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate (CID 169305558) is [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate.

What is the SMILES notation for [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate?

The canonical SMILES for [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate is CCc1cccc2cc(O)cc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@]56CCCN5[C@@H](COC(=O)NC)CC6)nc4c3F)c12.

What is the InChIKey of [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate?

The InChIKey is NTQKNWVBAXGSKX-TWEZTRHFSA-N. The full InChI is InChI=1S/C37H46FN7O4/c1-5-23-9-6-10-24-17-26(46)18-27(29(23)24)31-30(38)32-28(19-40-31)33(41-21-36(44(3)4)12-7-13-36)43-34(42-32)49-22-37-14-8-16-45(37)25(11-15-37)20-48-35(47)39-2/h6,9-10,17-19,25,46H,5,7-8,11-16,20-22H2,1-4H3,(H,39,47)(H,41,42,43)/t25-,37-/m1/s1.

What are the key properties of [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate?

[(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate has a molecular weight of 671.82 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 169305558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).