[3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate

C63H86N10O8 — CID 178173372

About [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate

[3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 178173372) has the molecular formula C63H86N10O8 and a molecular weight of 1111.44 g/mol. Its IUPAC name is [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 178173372
• Molecular Formula: C63H86N10O8
• Molecular Weight: 1111.44 g/mol
• Exact Mass: 1110.66
• IUPAC Name: [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CO[C@@H](C)c1ncc(C#CCN2CCOCC2)cc1-c1c(CC(C)(C)COC=O)c2cc(N3CCO[C@@H](C[C@H](NC(=O)C(=C(C)C)N4CC[C@]5(CCN(C(=O)[C@H]6[C@@H](C7CC7)N6C)C5)C4)C(=O)N4NCC5CC4C5)C3)cc3c2n1CCC3
• InChI: InChI=1S/C63H86N10O8/c1-40(2)54(70-18-14-63(36-70)15-19-71(37-63)61(77)58-56(67(58)6)44-12-13-44)59(75)66-52(60(76)73-47-26-43(27-47)34-65-73)31-48-35-69(22-25-81-48)46-29-45-11-9-17-72-55(45)49(30-46)51(32-62(4,5)38-80-39-74)57(72)50-28-42(33-64-53(50)41(3)78-7)10-8-16-68-20-23-79-24-21-68/h28-30,33,39,41,43-44,47-48,52,56,58,65H,9,11-27,31-32,34-38H2,1-7H3,(H,66,75)/t41-,43?,47?,48-,52-,56+,58+,63-,67?/m0/s1
• InChIKey: YERIHJDBOZXSLS-RTEJJLRCSA-N
• XLogP: 5.30
• TPSA: 166.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.44
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate (CID 178173372) is [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate is CO[C@@H](C)c1ncc(C#CCN2CCOCC2)cc1-c1c(CC(C)(C)COC=O)c2cc(N3CCO[C@@H](C[C@H](NC(=O)C(=C(C)C)N4CC[C@]5(CCN(C(=O)[C@H]6[C@@H](C7CC7)N6C)C5)C4)C(=O)N4NCC5CC4C5)C3)cc3c2n1CCC3.

What is the InChIKey of [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is YERIHJDBOZXSLS-RTEJJLRCSA-N. The full InChI is InChI=1S/C63H86N10O8/c1-40(2)54(70-18-14-63(36-70)15-19-71(37-63)61(77)58-56(67(58)6)44-12-13-44)59(75)66-52(60(76)73-47-26-43(27-47)34-65-73)31-48-35-69(22-25-81-48)46-29-45-11-9-17-72-55(45)49(30-46)51(32-62(4,5)38-80-39-74)57(72)50-28-42(33-64-53(50)41(3)78-7)10-8-16-68-20-23-79-24-21-68/h28-30,33,39,41,43-44,47-48,52,56,58,65H,9,11-27,31-32,34-38H2,1-7H3,(H,66,75)/t41-,43?,47?,48-,52-,56+,58+,63-,67?/m0/s1.

What are the key properties of [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate?

[3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 1111.44 g/mol, XLogP of 5.30, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[(2S)-2-[(2S)-2-[[2-[(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl]-3-methylbut-2-enoyl]amino]-3-(2,3-diazabicyclo[3.1.1]heptan-2-yl)-3-oxopropyl]morpholin-4-yl]-2-[2-[(1S)-1-methoxyethyl]-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 178173372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).