(2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide

C63H79ClN10O5S — CID 171104807

About (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171104807) has the molecular formula C63H79ClN10O5S and a molecular weight of 1123.91 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171104807
• Molecular Formula: C63H79ClN10O5S
• Molecular Weight: 1123.91 g/mol
• Exact Mass: 1122.56
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCC(CN3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Cl)cccc64)C54CCCCC4)CC3)CC2)nn1)C(C)(C)C)c1ccc(-c2scnc2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C63H79ClN10O5S/c1-40(42-17-19-45(20-18-42)56-50(65-39-80-56)11-9-27-70-30-32-79-33-31-70)66-58(76)54-35-47(75)37-72(54)60(78)57(62(2,3)4)73-38-51(68-69-73)44-15-13-41(14-16-44)36-71-28-23-43(24-29-71)46-21-22-48-53(34-46)74-52-12-8-10-49(64)55(52)59(77)67-61(74)63(48)25-6-5-7-26-63/h8,10,12,17-22,34,38-41,43-44,47,54,57,75H,5-7,9,11,13-16,23-33,35-37H2,1-4H3,(H,66,76)/t40-,41?,44?,47+,54-,57+/m0/s1
• InChIKey: RCNWNDBSEKEMNT-TVSQDCDFSA-N
• XLogP: 10.16
• TPSA: 163.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.91
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171104807) is (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCC(CN3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Cl)cccc64)C54CCCCC4)CC3)CC2)nn1)C(C)(C)C)c1ccc(-c2scnc2CCCN2CCOCC2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RCNWNDBSEKEMNT-TVSQDCDFSA-N. The full InChI is InChI=1S/C63H79ClN10O5S/c1-40(42-17-19-45(20-18-42)56-50(65-39-80-56)11-9-27-70-30-32-79-33-31-70)66-58(76)54-35-47(75)37-72(54)60(78)57(62(2,3)4)73-38-51(68-69-73)44-15-13-41(14-16-44)36-71-28-23-43(24-29-71)46-21-22-48-53(34-46)74-52-12-8-10-49(64)55(52)59(77)67-61(74)63(48)25-6-5-7-26-63/h8,10,12,17-22,34,38-41,43-44,47,54,57,75H,5-7,9,11,13-16,23-33,35-37H2,1-4H3,(H,66,76)/t40-,41?,44?,47+,54-,57+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1123.91 g/mol, XLogP of 10.16, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171104807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).