4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile

C64H77FN14O5 — CID 167107544

About 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile

4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 167107544) has the molecular formula C64H77FN14O5 and a molecular weight of 1141.41 g/mol. Its IUPAC name is 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile
• PubChem CID: 167107544
• Molecular Formula: C64H77FN14O5
• Molecular Weight: 1141.41 g/mol
• Exact Mass: 1140.62
• IUPAC Name: 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile
• SMILES: CCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4C5CC4CN(CCNc4nccn4Cc4cc(CN6CCOCC6)c6c(c4)C(=O)N([C@@H](C)c4cc(OCC)c(C#N)cn4)CC64CCC4)C5)cc(Cn4ccnc4NC)cc3C2=O)ncc1F
• InChI: InChI=1S/C64H77FN14O5/c1-6-83-55-28-53(71-31-47(55)30-66)41(3)78-39-63(9-8-10-63)57-45(35-73-19-21-82-22-20-73)23-43(25-50(57)59(78)80)34-76-18-15-70-62(76)69-13-16-74-37-48-27-49(38-74)77(48)36-46-24-44(33-75-17-14-68-61(75)67-5)26-51-58(46)64(11-12-64)40-79(60(51)81)42(4)54-29-56(84-7-2)52(65)32-72-54/h14-15,17-18,23-26,28-29,31-32,41-42,48-49H,6-13,16,19-22,27,33-40H2,1-5H3,(H,67,68)(H,69,70)/t41-,42-,48?,49?/m0/s1
• InChIKey: SQJJGVKQBNUSAM-QPEOXBPCSA-N
• XLogP: 7.91
• TPSA: 187.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.41
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile?

The IUPAC name of 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile (CID 167107544) is 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile?

The canonical SMILES for 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile is CCOc1cc([C@H](C)N2CC3(CC3)c3c(CN4C5CC4CN(CCNc4nccn4Cc4cc(CN6CCOCC6)c6c(c4)C(=O)N([C@@H](C)c4cc(OCC)c(C#N)cn4)CC64CCC4)C5)cc(Cn4ccnc4NC)cc3C2=O)ncc1F.

What is the InChIKey of 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile?

The InChIKey is SQJJGVKQBNUSAM-QPEOXBPCSA-N. The full InChI is InChI=1S/C64H77FN14O5/c1-6-83-55-28-53(71-31-47(55)30-66)41(3)78-39-63(9-8-10-63)57-45(35-73-19-21-82-22-20-73)23-43(25-50(57)59(78)80)34-76-18-15-70-62(76)69-13-16-74-37-48-27-49(38-74)77(48)36-46-24-44(33-75-17-14-68-61(75)67-5)26-51-58(46)64(11-12-64)40-79(60(51)81)42(4)54-29-56(84-7-2)52(65)32-72-54/h14-15,17-18,23-26,28-29,31-32,41-42,48-49H,6-13,16,19-22,27,33-40H2,1-5H3,(H,67,68)(H,69,70)/t41-,42-,48?,49?/m0/s1.

What are the key properties of 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile?

4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 1141.41 g/mol, XLogP of 7.91, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-6-[(1S)-1-[7-[[2-[2-[6-[[2-[(1S)-1-(4-ethoxy-5-fluoro-2-pyridinyl)ethyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethylamino]imidazol-1-yl]methyl]-5-(morpholin-4-ylmethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167107544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).