3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C47H51F4N7O5 — CID 164923340

IUPAC3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1c2c(cc3c1CN(C1CCC(=O)NC1=O)C3=O)CN(CC(=O)N1CCC3(CC1)CCN(c1cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(F)F)c(F)c1)CC3)C2
InChIInChI=1S/C47H51F4N7O5/c1-26-17-30-29-5-3-4-6-36(29)52-42(30)43(57(26)24-38(50)51)41-34(48)19-28(20-35(41)49)55-13-9-47(10-14-55)11-15-56(16-12-47)40(60)25-54-21-27-18-31-33(44(63-2)32(27)22-54)23-58(46(31)62)37-7-8-39(59)53-45(37)61/h3-6,18-20,26,37-38,43,52H,7-17,21-25H2,1-2H3,(H,53,59,61)/t26-,37?,43-/m1/s1
InChIKeyDLJQQWLUQCYGLA-XGEGMSNLSA-N
MW869.96 g/mol
LogP6.04
Rot. Bonds8

About 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164923340) has the molecular formula C47H51F4N7O5 and a molecular weight of 869.96 g/mol. Its IUPAC name is 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
PubChem CID164923340
Molecular FormulaC47H51F4N7O5
Molecular Weight869.96 g/mol
Exact Mass869.39
IUPAC Name3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1c2c(cc3c1CN(C1CCC(=O)NC1=O)C3=O)CN(CC(=O)N1CCC3(CC1)CCN(c1cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(F)F)c(F)c1)CC3)C2
InChIInChI=1S/C47H51F4N7O5/c1-26-17-30-29-5-3-4-6-36(29)52-42(30)43(57(26)24-38(50)51)41-34(48)19-28(20-35(41)49)55-13-9-47(10-14-55)11-15-56(16-12-47)40(60)25-54-21-27-18-31-33(44(63-2)32(27)22-54)23-58(46(31)62)37-7-8-39(59)53-45(37)61/h3-6,18-20,26,37-38,43,52H,7-17,21-25H2,1-2H3,(H,53,59,61)/t26-,37?,43-/m1/s1
InChIKeyDLJQQWLUQCYGLA-XGEGMSNLSA-N
XLogP6.04
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.96
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 164923340) is 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is COc1c2c(cc3c1CN(C1CCC(=O)NC1=O)C3=O)CN(CC(=O)N1CCC3(CC1)CCN(c1cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(F)F)c(F)c1)CC3)C2.
What is the InChIKey of 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DLJQQWLUQCYGLA-XGEGMSNLSA-N. The full InChI is InChI=1S/C47H51F4N7O5/c1-26-17-30-29-5-3-4-6-36(29)52-42(30)43(57(26)24-38(50)51)41-34(48)19-28(20-35(41)49)55-13-9-47(10-14-55)11-15-56(16-12-47)40(60)25-54-21-27-18-31-33(44(63-2)32(27)22-54)23-58(46(31)62)37-7-8-39(59)53-45(37)61/h3-6,18-20,26,37-38,43,52H,7-17,21-25H2,1-2H3,(H,53,59,61)/t26-,37?,43-/m1/s1.
What are the key properties of 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 869.96 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[9-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164923340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).