5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one

C46H52F2N10O5 — CID 155178185

IUPAC5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCC(=O)NC2O)c2ccc(NCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc21
InChIInChI=1S/C46H52F2N10O5/c1-54-41-24-31(9-10-39(41)58(46(54)62)40-11-12-42(59)53-45(40)61)49-15-4-2-3-8-43(60)56-16-13-32(14-17-56)57-27-30(25-51-57)38-26-50-37-7-5-6-33(44(37)52-38)29-22-35(47)34(36(48)23-29)28-55-18-20-63-21-19-55/h5-7,9-10,22-27,32,40,45,49,61H,2-4,8,11-21,28H2,1H3,(H,53,59)
InChIKeyKZNVHTRMCDHBAG-UHFFFAOYSA-N
MW862.98 g/mol
LogP5.53
Rot. Bonds13

About 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one

5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one (PubChem CID 155178185) has the molecular formula C46H52F2N10O5 and a molecular weight of 862.98 g/mol. Its IUPAC name is 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one
PubChem CID155178185
Molecular FormulaC46H52F2N10O5
Molecular Weight862.98 g/mol
Exact Mass862.41
IUPAC Name5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCC(=O)NC2O)c2ccc(NCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc21
InChIInChI=1S/C46H52F2N10O5/c1-54-41-24-31(9-10-39(41)58(46(54)62)40-11-12-42(59)53-45(40)61)49-15-4-2-3-8-43(60)56-16-13-32(14-17-56)57-27-30(25-51-57)38-26-50-37-7-5-6-33(44(37)52-38)29-22-35(47)34(36(48)23-29)28-55-18-20-63-21-19-55/h5-7,9-10,22-27,32,40,45,49,61H,2-4,8,11-21,28H2,1H3,(H,53,59)
InChIKeyKZNVHTRMCDHBAG-UHFFFAOYSA-N
XLogP5.53
TPSA164.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.98
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one?
The IUPAC name of 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one (CID 155178185) is 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one is Cn1c(=O)n(C2CCC(=O)NC2O)c2ccc(NCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc21.
What is the InChIKey of 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one?
The InChIKey is KZNVHTRMCDHBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2N10O5/c1-54-41-24-31(9-10-39(41)58(46(54)62)40-11-12-42(59)53-45(40)61)49-15-4-2-3-8-43(60)56-16-13-32(14-17-56)57-27-30(25-51-57)38-26-50-37-7-5-6-33(44(37)52-38)29-22-35(47)34(36(48)23-29)28-55-18-20-63-21-19-55/h5-7,9-10,22-27,32,40,45,49,61H,2-4,8,11-21,28H2,1H3,(H,53,59).
What are the key properties of 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one?
5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one has a molecular weight of 862.98 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 155178185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).