3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H45F2N9O5 — CID 170336749

IUPAC3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1CN2c3cc(-c4cc(F)cc(F)c4O)nnc3NC[C@H]2CN1CC1[C@H]2CN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CCO3)C[C@@H]12
InChIInChI=1S/C40H45F2N9O5/c1-21-13-50-25(12-43-38-35(50)11-33(45-46-38)28-8-23(41)9-32(42)37(28)53)15-49(21)20-31-29-18-47(19-30(29)31)16-26-17-48(6-7-56-26)24-3-2-22-14-51(40(55)27(22)10-24)34-4-5-36(52)44-39(34)54/h2-3,8-11,21,25-26,29-31,34,53H,4-7,12-20H2,1H3,(H,43,46)(H,44,52,54)/t21-,25-,26?,29-,30+,31?,34?/m0/s1
InChIKeyCMJYQBPELDWYDN-NRCKVJFGSA-N
MW769.85 g/mol
LogP2.28
Rot. Bonds7

About 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170336749) has the molecular formula C40H45F2N9O5 and a molecular weight of 769.85 g/mol. Its IUPAC name is 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170336749
Molecular FormulaC40H45F2N9O5
Molecular Weight769.85 g/mol
Exact Mass769.35
IUPAC Name3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H]1CN2c3cc(-c4cc(F)cc(F)c4O)nnc3NC[C@H]2CN1CC1[C@H]2CN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CCO3)C[C@@H]12
InChIInChI=1S/C40H45F2N9O5/c1-21-13-50-25(12-43-38-35(50)11-33(45-46-38)28-8-23(41)9-32(42)37(28)53)15-49(21)20-31-29-18-47(19-30(29)31)16-26-17-48(6-7-56-26)24-3-2-22-14-51(40(55)27(22)10-24)34-4-5-36(52)44-39(34)54/h2-3,8-11,21,25-26,29-31,34,53H,4-7,12-20H2,1H3,(H,43,46)(H,44,52,54)/t21-,25-,26?,29-,30+,31?,34?/m0/s1
InChIKeyCMJYQBPELDWYDN-NRCKVJFGSA-N
XLogP2.28
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.85
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170336749) is 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CN2c3cc(-c4cc(F)cc(F)c4O)nnc3NC[C@H]2CN1CC1[C@H]2CN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CCO3)C[C@@H]12.
What is the InChIKey of 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CMJYQBPELDWYDN-NRCKVJFGSA-N. The full InChI is InChI=1S/C40H45F2N9O5/c1-21-13-50-25(12-43-38-35(50)11-33(45-46-38)28-8-23(41)9-32(42)37(28)53)15-49(21)20-31-29-18-47(19-30(29)31)16-26-17-48(6-7-56-26)24-3-2-22-14-51(40(55)27(22)10-24)34-4-5-36(52)44-39(34)54/h2-3,8-11,21,25-26,29-31,34,53H,4-7,12-20H2,1H3,(H,43,46)(H,44,52,54)/t21-,25-,26?,29-,30+,31?,34?/m0/s1.
What are the key properties of 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 769.85 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[(1S,5R)-6-[[(10S,13S)-4-(3,5-difluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170336749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).