2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide

C47H55F2N7O3 — CID 164923756

About 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide

2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide (PubChem CID 164923756) has the molecular formula C47H55F2N7O3 and a molecular weight of 804.00 g/mol. Its IUPAC name is 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide.

Molecular Properties

• Compound Name: 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide
• PubChem CID: 164923756
• Molecular Formula: C47H55F2N7O3
• Molecular Weight: 804.00 g/mol
• Exact Mass: 803.43
• IUPAC Name: 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide
• SMILES: C=CCCC(C(=O)NC)N1C(=O)c2cc3c(cc2C1=O)CN(C1CCN(CC2CCN(c4ccc(C5c6[nH]c7ccccc7c6CCN5CC(F)F)cc4)CC2)CC1)C3
• InChI: InChI=1S/C47H55F2N7O3/c1-3-4-9-41(45(57)50-2)56-46(58)38-24-32-27-55(28-33(32)25-39(38)47(56)59)35-16-19-52(20-17-35)26-30-14-21-53(22-15-30)34-12-10-31(11-13-34)44-43-37(18-23-54(44)29-42(48)49)36-7-5-6-8-40(36)51-43/h3,5-8,10-13,24-25,30,35,41-42,44,51H,1,4,9,14-23,26-29H2,2H3,(H,50,57)
• InChIKey: HPWWOSMVTVCOPS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.00
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide?

The IUPAC name of 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide (CID 164923756) is 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide.

What is the SMILES notation for 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide?

The canonical SMILES for 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N1C(=O)c2cc3c(cc2C1=O)CN(C1CCN(CC2CCN(c4ccc(C5c6[nH]c7ccccc7c6CCN5CC(F)F)cc4)CC2)CC1)C3.

What is the InChIKey of 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide?

The InChIKey is HPWWOSMVTVCOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F2N7O3/c1-3-4-9-41(45(57)50-2)56-46(58)38-24-32-27-55(28-33(32)25-39(38)47(56)59)35-16-19-52(20-17-35)26-30-14-21-53(22-15-30)34-12-10-31(11-13-34)44-43-37(18-23-54(44)29-42(48)49)36-7-5-6-8-40(36)51-43/h3,5-8,10-13,24-25,30,35,41-42,44,51H,1,4,9,14-23,26-29H2,2H3,(H,50,57).

What are the key properties of 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide?

2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide has a molecular weight of 804.00 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[[1-[4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methylhex-5-enamide is sourced from PubChem (CID 164923756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).