tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine

C37H48FN7O5 — CID 156645540

About tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine

tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine (PubChem CID 156645540) has the molecular formula C37H48FN7O5 and a molecular weight of 689.83 g/mol. Its IUPAC name is tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine.

Molecular Properties

• Compound Name: tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine
• PubChem CID: 156645540
• Molecular Formula: C37H48FN7O5
• Molecular Weight: 689.83 g/mol
• Exact Mass: 689.37
• IUPAC Name: tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine
• SMILES: CC.CN1CCCC1.COc1nc(N2CC3CCC(C(N)=O)(C2)N3C(=O)OC(C)(C)C)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C30H31FN6O5.C5H11N.C2H6/c1-29(2,3)42-28(40)37-17-9-10-30(37,26(32)39)15-36(14-17)25-21-13-33-23(22(31)24(21)34-27(35-25)41-4)20-12-18(38)11-16-7-5-6-8-19(16)20;1-6-4-2-3-5-6;1-2/h5-8,11-13,17,38H,9-10,14-15H2,1-4H3,(H2,32,39);2-5H2,1H3;1-2H3
• InChIKey: XYMUFARROZULIP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.83
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine?

The IUPAC name of tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine (CID 156645540) is tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine.

What is the SMILES notation for tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine?

The canonical SMILES for tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine is CC.CN1CCCC1.COc1nc(N2CC3CCC(C(N)=O)(C2)N3C(=O)OC(C)(C)C)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine?

The InChIKey is XYMUFARROZULIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O5.C5H11N.C2H6/c1-29(2,3)42-28(40)37-17-9-10-30(37,26(32)39)15-36(14-17)25-21-13-33-23(22(31)24(21)34-27(35-25)41-4)20-12-18(38)11-16-7-5-6-8-19(16)20;1-6-4-2-3-5-6;1-2/h5-8,11-13,17,38H,9-10,14-15H2,1-4H3,(H2,32,39);2-5H2,1H3;1-2H3.

What are the key properties of tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine?

tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine has a molecular weight of 689.83 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine is sourced from PubChem (CID 156645540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).