tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C65H82FN9O8 — CID 171484857

About tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171484857) has the molecular formula C65H82FN9O8 and a molecular weight of 1136.42 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171484857
• Molecular Formula: C65H82FN9O8
• Molecular Weight: 1136.42 g/mol
• Exact Mass: 1135.63
• IUPAC Name: tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ccc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(C)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C65H82FN9O8/c1-7-44-9-8-10-45-33-49(82-41-80-6)35-52(55(44)45)50-15-16-51-57(56(50)66)68-60(69-58(51)73-37-47-13-14-48(38-73)75(47)62(79)83-63(3,4)5)81-40-65(22-23-65)39-71-31-29-70(30-32-71)36-43-17-20-64(21-18-43)24-27-72(28-25-64)59(77)46-12-11-42(2)53(34-46)74-26-19-54(76)67-61(74)78/h8-12,15-16,33-35,43,47-48H,7,13-14,17-32,36-41H2,1-6H3,(H,67,76,78)
• InChIKey: HYIYNQDSEPBMNX-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 162.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.42
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171484857) is tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OCOC)cc(-c3ccc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(C)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HYIYNQDSEPBMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H82FN9O8/c1-7-44-9-8-10-45-33-49(82-41-80-6)35-52(55(44)45)50-15-16-51-57(56(50)66)68-60(69-58(51)73-37-47-13-14-48(38-73)75(47)62(79)83-63(3,4)5)81-40-65(22-23-65)39-71-31-29-70(30-32-71)36-43-17-20-64(21-18-43)24-27-72(28-25-64)59(77)46-12-11-42(2)53(34-46)74-26-19-54(76)67-61(74)78/h8-12,15-16,33-35,43,47-48H,7,13-14,17-32,36-41H2,1-6H3,(H,67,76,78).

What are the key properties of tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1136.42 g/mol, XLogP of 10.37, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-[[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171484857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).