6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C41H42ClN7O5S — CID 171719709

About 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 171719709) has the molecular formula C41H42ClN7O5S and a molecular weight of 780.35 g/mol. Its IUPAC name is 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 171719709
• Molecular Formula: C41H42ClN7O5S
• Molecular Weight: 780.35 g/mol
• Exact Mass: 779.27
• IUPAC Name: 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)s4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C41H42ClN7O5S/c1-24-20-41(23-48(24)28-3-4-32(43-2)31(42)19-28)11-15-45(16-12-41)36-8-6-34(55-36)40(54)46-13-9-27(10-14-46)47-21-25-17-29-30(18-26(25)22-47)39(53)49(38(29)52)33-5-7-35(50)44-37(33)51/h3-4,6,8,17-19,24,27,33H,5,7,9-16,20-23H2,1H3,(H,44,50,51)/t24-,33?/m0/s1
• InChIKey: NKLWWURYATXOEG-PPVAYSNCSA-N
• XLogP: 5.86
• TPSA: 117.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.35
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 171719709) is 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)s4)CC3)C[C@@H]2C)cc1Cl.

What is the InChIKey of 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is NKLWWURYATXOEG-PPVAYSNCSA-N. The full InChI is InChI=1S/C41H42ClN7O5S/c1-24-20-41(23-48(24)28-3-4-32(43-2)31(42)19-28)11-15-45(16-12-41)36-8-6-34(55-36)40(54)46-13-9-27(10-14-46)47-21-25-17-29-30(18-26(25)22-47)39(53)49(38(29)52)33-5-7-35(50)44-37(33)51/h3-4,6,8,17-19,24,27,33H,5,7,9-16,20-23H2,1H3,(H,44,50,51)/t24-,33?/m0/s1.

What are the key properties of 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 780.35 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]thiophene-2-carbonyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 171719709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).