[8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate

C68H86FN9O9 — CID 170276701

About [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate

[8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate (PubChem CID 170276701) has the molecular formula C68H86FN9O9 and a molecular weight of 1192.49 g/mol. Its IUPAC name is [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate
• PubChem CID: 170276701
• Molecular Formula: C68H86FN9O9
• Molecular Weight: 1192.49 g/mol
• Exact Mass: 1191.65
• IUPAC Name: [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ccc4c(C5CC6CCC(C5)N6)nc(OCC56CCCN5C(COC(=O)NCCOCCOCCC(=O)NC(C(=O)N5CCCC5C(=O)N[C@@H](C)c5ccc(C7=C(C)N=CC7)cc5)C(C)(C)C)CC6)nc4c3)c12
• InChI: InChI=1S/C68H86FN9O9/c1-7-52-56(69)20-16-46-36-51(79)38-55(60(46)52)45-15-19-54-57(37-45)74-65(76-61(54)47-34-48-17-18-49(35-47)73-48)87-40-68-24-9-29-78(68)50(21-25-68)39-86-66(83)71-27-31-85-33-32-84-30-23-59(80)75-62(67(4,5)6)64(82)77-28-8-10-58(77)63(81)72-41(2)43-11-13-44(14-12-43)53-22-26-70-42(53)3/h11-16,19-20,26,36-38,41,47-50,58,62,73,79H,7-10,17-18,21-25,27-35,39-40H2,1-6H3,(H,71,83)(H,72,81)(H,75,80)/t41-,47?,48?,49?,50?,58?,62?,68?/m0/s1
• InChIKey: PASBBRBQAGKOLO-LPBFAKBBSA-N
• XLogP: 9.99
• TPSA: 218.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.49
LogP ≤ 5	9.99
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-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate (CID 170276701) is [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate is CCc1c(F)ccc2cc(O)cc(-c3ccc4c(C5CC6CCC(C5)N6)nc(OCC56CCCN5C(COC(=O)NCCOCCOCCC(=O)NC(C(=O)N5CCCC5C(=O)N[C@@H](C)c5ccc(C7=C(C)N=CC7)cc5)C(C)(C)C)CC6)nc4c3)c12.

What is the InChIKey of [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate?

The InChIKey is PASBBRBQAGKOLO-LPBFAKBBSA-N. The full InChI is InChI=1S/C68H86FN9O9/c1-7-52-56(69)20-16-46-36-51(79)38-55(60(46)52)45-15-19-54-57(37-45)74-65(76-61(54)47-34-48-17-18-49(35-47)73-48)87-40-68-24-9-29-78(68)50(21-25-68)39-86-66(83)71-27-31-85-33-32-84-30-23-59(80)75-62(67(4,5)6)64(82)77-28-8-10-58(77)63(81)72-41(2)43-11-13-44(14-12-43)53-22-26-70-42(53)3/h11-16,19-20,26,36-38,41,47-50,58,62,73,79H,7-10,17-18,21-25,27-35,39-40H2,1-6H3,(H,71,83)(H,72,81)(H,75,80)/t41-,47?,48?,49?,50?,58?,62?,68?/m0/s1.

What are the key properties of [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate?

[8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate has a molecular weight of 1192.49 g/mol, XLogP of 9.99, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[3-[[3,3-dimethyl-1-[2-[[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170276701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).