[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate

C66H83F2N11O7 — CID 170276769

About [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate

[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate (PubChem CID 170276769) has the molecular formula C66H83F2N11O7 and a molecular weight of 1180.46 g/mol. Its IUPAC name is [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate.

Molecular Properties

• Compound Name: [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate
• PubChem CID: 170276769
• Molecular Formula: C66H83F2N11O7
• Molecular Weight: 1180.46 g/mol
• Exact Mass: 1179.64
• IUPAC Name: [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C(COC(=O)NCCCCCCCC(=O)NC(C(=O)N5CCC[C@H]5C(=O)NCc5ccc(C7=C(C)N=CC7)cc5)C(C)(C)C)CC6)nc4c3F)c12
• InChI: InChI=1S/C66H83F2N11O7/c1-6-48-52(67)23-20-43-32-47(80)33-50(55(43)48)57-56(68)58-51(35-71-57)60(77-36-44-21-22-45(37-77)73-44)76-63(75-58)86-39-66-26-13-31-79(66)46(24-27-66)38-85-64(84)70-28-11-9-7-8-10-15-54(81)74-59(65(3,4)5)62(83)78-30-12-14-53(78)61(82)72-34-41-16-18-42(19-17-41)49-25-29-69-40(49)2/h16-20,23,29,32-33,35,44-46,53,59,73,80H,6-15,21-22,24-28,30-31,34,36-39H2,1-5H3,(H,70,84)(H,72,82)(H,74,81)/t44?,45?,46?,53-,59?,66?/m0/s1
• InChIKey: RJBZCTXHNBSBOQ-JCGGBMHHSA-N
• XLogP: 9.82
• TPSA: 215.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.46
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate?

The IUPAC name of [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate (CID 170276769) is [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate.

What is the SMILES notation for [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate?

The canonical SMILES for [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C(COC(=O)NCCCCCCCC(=O)NC(C(=O)N5CCC[C@H]5C(=O)NCc5ccc(C7=C(C)N=CC7)cc5)C(C)(C)C)CC6)nc4c3F)c12.

What is the InChIKey of [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate?

The InChIKey is RJBZCTXHNBSBOQ-JCGGBMHHSA-N. The full InChI is InChI=1S/C66H83F2N11O7/c1-6-48-52(67)23-20-43-32-47(80)33-50(55(43)48)57-56(68)58-51(35-71-57)60(77-36-44-21-22-45(37-77)73-44)76-63(75-58)86-39-66-26-13-31-79(66)46(24-27-66)38-85-64(84)70-28-11-9-7-8-10-15-54(81)74-59(65(3,4)5)62(83)78-30-12-14-53(78)61(82)72-34-41-16-18-42(19-17-41)49-25-29-69-40(49)2/h16-20,23,29,32-33,35,44-46,53,59,73,80H,6-15,21-22,24-28,30-31,34,36-39H2,1-5H3,(H,70,84)(H,72,82)(H,74,81)/t44?,45?,46?,53-,59?,66?/m0/s1.

What are the key properties of [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate?

[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate has a molecular weight of 1180.46 g/mol, XLogP of 9.82, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[3,3-dimethyl-1-[(2S)-2-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamate is sourced from PubChem (CID 170276769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).