tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C65H81F2N11O9 — CID 170572732

About tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170572732) has the molecular formula C65H81F2N11O9 and a molecular weight of 1198.43 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170572732
• Molecular Formula: C65H81F2N11O9
• Molecular Weight: 1198.43 g/mol
• Exact Mass: 1197.62
• IUPAC Name: tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC)nc4c3F)c12.CN1C(=O)N(C2CCC(=O)NC2=O)C2=CC=CC(CCCN3CCOC4(CCN(C=O)CC4)C3)C21.COCC1CCC2CCCN21
• InChI: InChI=1S/C31H29F2N5O3.C25H35N5O5.C9H17NO/c1-6-20-23(32)13-10-17-8-7-9-21(24(17)20)26-25(33)27-22(14-34-26)28(36-29(35-27)40-5)37-15-18-11-12-19(16-37)38(18)30(39)41-31(2,3)4;1-27-22-18(4-2-6-19(22)30(24(27)34)20-7-8-21(32)26-23(20)33)5-3-11-28-14-15-35-25(16-28)9-12-29(17-31)13-10-25;1-11-7-9-5-4-8-3-2-6-10(8)9/h1,7-10,13-14,18-19H,11-12,15-16H2,2-5H3;2,4,6,17-18,20,22H,3,5,7-16H2,1H3,(H,26,32,33);8-9H,2-7H2,1H3
• InChIKey: IXYCEOWIXNUSIS-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 195.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.43
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170572732) is tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC)nc4c3F)c12.CN1C(=O)N(C2CCC(=O)NC2=O)C2=CC=CC(CCCN3CCOC4(CCN(C=O)CC4)C3)C21.COCC1CCC2CCCN21.

What is the InChIKey of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is IXYCEOWIXNUSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O3.C25H35N5O5.C9H17NO/c1-6-20-23(32)13-10-17-8-7-9-21(24(17)20)26-25(33)27-22(14-34-26)28(36-29(35-27)40-5)37-15-18-11-12-19(16-37)38(18)30(39)41-31(2,3)4;1-27-22-18(4-2-6-19(22)30(24(27)34)20-7-8-21(32)26-23(20)33)5-3-11-28-14-15-35-25(16-28)9-12-29(17-31)13-10-25;1-11-7-9-5-4-8-3-2-6-10(8)9/h1,7-10,13-14,18-19H,11-12,15-16H2,2-5H3;2,4,6,17-18,20,22H,3,5,7-16H2,1H3,(H,26,32,33);8-9H,2-7H2,1H3.

What are the key properties of tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 1198.43 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-3a,4-dihydrobenzimidazol-4-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170572732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).