tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C51H71FN8O5 — CID 169000733

About tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169000733) has the molecular formula C51H71FN8O5 and a molecular weight of 895.18 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169000733
• Molecular Formula: C51H71FN8O5
• Molecular Weight: 895.18 g/mol
• Exact Mass: 894.55
• IUPAC Name: tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCC(CC6CCN(CC(=O)NC(C)C(C)(C)C)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C51H71FN8O5/c1-9-35-11-10-12-36-26-39(61)27-40(43(35)36)45-44(52)46-41(28-53-45)47(59-29-37-13-14-38(30-59)60(37)49(63)65-51(6,7)8)56-48(55-46)64-24-23-57-19-15-33(16-20-57)25-34-17-21-58(22-18-34)31-42(62)54-32(2)50(3,4)5/h10-12,26-28,32-34,37-38,61H,9,13-25,29-31H2,1-8H3,(H,54,62)
• InChIKey: DWJAERBFFCCUOK-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 136.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.18
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169000733) is tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCC(CC6CCN(CC(=O)NC(C)C(C)(C)C)CC6)CC5)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is DWJAERBFFCCUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71FN8O5/c1-9-35-11-10-12-36-26-39(61)27-40(43(35)36)45-44(52)46-41(28-53-45)47(59-29-37-13-14-38(30-59)60(37)49(63)65-51(6,7)8)56-48(55-46)64-24-23-57-19-15-33(16-20-57)25-34-17-21-58(22-18-34)31-42(62)54-32(2)50(3,4)5/h10-12,26-28,32-34,37-38,61H,9,13-25,29-31H2,1-8H3,(H,54,62).

What are the key properties of tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 895.18 g/mol, XLogP of 8.58, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[4-[[1-[2-(3,3-dimethylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169000733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).