3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C49H56F2N6O5 — CID 170727808

IUPAC3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC3(CC2)CC(CN2CCC4(CC2)COc2c4ccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C49H56F2N6O5/c1-29-21-35-32-5-3-4-6-38(32)52-43(35)44(56(29)27-41(50)51)34-8-7-31(22-40(34)61-2)55-19-13-48(14-20-55)23-30(24-48)25-54-17-15-49(16-18-54)28-62-45-36-26-57(39-11-12-42(58)53-46(39)59)47(60)33(36)9-10-37(45)49/h3-10,22,29-30,39,41,44,52H,11-21,23-28H2,1-2H3,(H,53,58,59)/t29-,39?,44-/m1/s1
InChIKeyVZNXISVJBWTAFB-UXDZJKRVSA-N
MW847.02 g/mol
LogP6.96
Rot. Bonds8

About 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170727808) has the molecular formula C49H56F2N6O5 and a molecular weight of 847.02 g/mol. Its IUPAC name is 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
PubChem CID170727808
Molecular FormulaC49H56F2N6O5
Molecular Weight847.02 g/mol
Exact Mass846.43
IUPAC Name3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC3(CC2)CC(CN2CCC4(CC2)COc2c4ccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C49H56F2N6O5/c1-29-21-35-32-5-3-4-6-38(32)52-43(35)44(56(29)27-41(50)51)34-8-7-31(22-40(34)61-2)55-19-13-48(14-20-55)23-30(24-48)25-54-17-15-49(16-18-54)28-62-45-36-26-57(39-11-12-42(58)53-46(39)59)47(60)33(36)9-10-37(45)49/h3-10,22,29-30,39,41,44,52H,11-21,23-28H2,1-2H3,(H,53,58,59)/t29-,39?,44-/m1/s1
InChIKeyVZNXISVJBWTAFB-UXDZJKRVSA-N
XLogP6.96
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.02
LogP ≤ 56.96
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-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170727808) is 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is COc1cc(N2CCC3(CC2)CC(CN2CCC4(CC2)COc2c4ccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The InChIKey is VZNXISVJBWTAFB-UXDZJKRVSA-N. The full InChI is InChI=1S/C49H56F2N6O5/c1-29-21-35-32-5-3-4-6-38(32)52-43(35)44(56(29)27-41(50)51)34-8-7-31(22-40(34)61-2)55-19-13-48(14-20-55)23-30(24-48)25-54-17-15-49(16-18-54)28-62-45-36-26-57(39-11-12-42(58)53-46(39)59)47(60)33(36)9-10-37(45)49/h3-10,22,29-30,39,41,44,52H,11-21,23-28H2,1-2H3,(H,53,58,59)/t29-,39?,44-/m1/s1.
What are the key properties of 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 847.02 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[[7-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).