(3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C45H51F2N9O5 — CID 170727856

IUPAC(3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnc(N3CCC4(CC3)C[C@@H](CN3CCN5c6cc7c(cc6OC[C@@H]5C3)C(=O)N([C@@H]3CCC(=O)NC3=O)C7)CO4)nc2)N1CC(F)F
InChIInChI=1S/C45H51F2N9O5/c1-26-14-33-31-4-2-3-5-34(31)50-40(33)41(55(26)23-38(46)47)29-18-48-44(49-19-29)53-10-8-45(9-11-53)17-27(24-61-45)20-52-12-13-54-30(22-52)25-60-37-16-32-28(15-36(37)54)21-56(43(32)59)35-6-7-39(57)51-42(35)58/h2-5,15-16,18-19,26-27,30,35,38,41,50H,6-14,17,20-25H2,1H3,(H,51,57,58)/t26-,27-,30-,35+,41-/m0/s1
InChIKeyZUJQZWBFRDDBCA-NWDYBLRLSA-N
MW835.96 g/mol
LogP4.28
Rot. Bonds7

About (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

(3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170727856) has the molecular formula C45H51F2N9O5 and a molecular weight of 835.96 g/mol. Its IUPAC name is (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
PubChem CID170727856
Molecular FormulaC45H51F2N9O5
Molecular Weight835.96 g/mol
Exact Mass835.40
IUPAC Name(3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnc(N3CCC4(CC3)C[C@@H](CN3CCN5c6cc7c(cc6OC[C@@H]5C3)C(=O)N([C@@H]3CCC(=O)NC3=O)C7)CO4)nc2)N1CC(F)F
InChIInChI=1S/C45H51F2N9O5/c1-26-14-33-31-4-2-3-5-34(31)50-40(33)41(55(26)23-38(46)47)29-18-48-44(49-19-29)53-10-8-45(9-11-53)17-27(24-61-45)20-52-12-13-54-30(22-52)25-60-37-16-32-28(15-36(37)54)21-56(43(32)59)35-6-7-39(57)51-42(35)58/h2-5,15-16,18-19,26-27,30,35,38,41,50H,6-14,17,20-25H2,1H3,(H,51,57,58)/t26-,27-,30-,35+,41-/m0/s1
InChIKeyZUJQZWBFRDDBCA-NWDYBLRLSA-N
XLogP4.28
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.96
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170727856) is (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnc(N3CCC4(CC3)C[C@@H](CN3CCN5c6cc7c(cc6OC[C@@H]5C3)C(=O)N([C@@H]3CCC(=O)NC3=O)C7)CO4)nc2)N1CC(F)F.
What is the InChIKey of (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The InChIKey is ZUJQZWBFRDDBCA-NWDYBLRLSA-N. The full InChI is InChI=1S/C45H51F2N9O5/c1-26-14-33-31-4-2-3-5-34(31)50-40(33)41(55(26)23-38(46)47)29-18-48-44(49-19-29)53-10-8-45(9-11-53)17-27(24-61-45)20-52-12-13-54-30(22-52)25-60-37-16-32-28(15-36(37)54)21-56(43(32)59)35-6-7-39(57)51-42(35)58/h2-5,15-16,18-19,26-27,30,35,38,41,50H,6-14,17,20-25H2,1H3,(H,51,57,58)/t26-,27-,30-,35+,41-/m0/s1.
What are the key properties of (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
(3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione has a molecular weight of 835.96 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(7S)-5-[[(3S)-8-[5-[(1S,3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).