3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H64F2N6O6 — CID 170727631

About 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170727631) has the molecular formula C51H64F2N6O6 and a molecular weight of 895.10 g/mol. Its IUPAC name is 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170727631
• Molecular Formula: C51H64F2N6O6
• Molecular Weight: 895.10 g/mol
• Exact Mass: 894.49
• IUPAC Name: 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCCN(CC1COC2(CCN(c3ccc(C4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(F)F)c(OC)c3)CC2)C1)C[C@H](C)COc1cc2c(cc1C)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C51H64F2N6O6/c1-6-17-56(25-31(2)29-64-43-23-39-35(20-32(43)3)27-59(50(39)62)42-13-14-46(60)55-49(42)61)26-34-24-51(65-30-34)15-18-57(19-16-51)36-11-12-38(44(22-36)63-5)48-47-40(21-33(4)58(48)28-45(52)53)37-9-7-8-10-41(37)54-47/h7-12,20,22-23,31,33-34,42,45,48,54H,6,13-19,21,24-30H2,1-5H3,(H,55,60,61)/t31-,33+,34?,42?,48?/m0/s1
• InChIKey: IOCPOLADMOGDSG-XMCRORCYSA-N
• XLogP: 7.65
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.10
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170727631) is 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCN(CC1COC2(CCN(c3ccc(C4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(F)F)c(OC)c3)CC2)C1)C[C@H](C)COc1cc2c(cc1C)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IOCPOLADMOGDSG-XMCRORCYSA-N. The full InChI is InChI=1S/C51H64F2N6O6/c1-6-17-56(25-31(2)29-64-43-23-39-35(20-32(43)3)27-59(50(39)62)42-13-14-46(60)55-49(42)61)26-34-24-51(65-30-34)15-18-57(19-16-51)36-11-12-38(44(22-36)63-5)48-47-40(21-33(4)58(48)28-45(52)53)37-9-7-8-10-41(37)54-47/h7-12,20,22-23,31,33-34,42,45,48,54H,6,13-19,21,24-30H2,1-5H3,(H,55,60,61)/t31-,33+,34?,42?,48?/m0/s1.

What are the key properties of 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 895.10 g/mol, XLogP of 7.65, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2S)-3-[[8-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]-2-methylpropoxy]-6-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).