5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide

C37H60N12O6 — CID 162453433

IUPAC5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide
SMILESCN1CC(NC2NC(N3CCC[C@@H](NC(=O)C4CCN(CC5CN(C6CCC7C(=O)N([C@H]8CCC(=O)NC8=O)C(=O)C7C6)C5)CC4)C3)CNC2C(N)=O)CN1
InChIInChI=1S/C37H60N12O6/c1-45-19-24(14-40-45)41-33-31(32(38)51)39-15-29(43-33)47-10-2-3-23(20-47)42-34(52)22-8-11-46(12-9-22)16-21-17-48(18-21)25-4-5-26-27(13-25)37(55)49(36(26)54)28-6-7-30(50)44-35(28)53/h21-29,31,33,39-41,43H,2-20H2,1H3,(H2,38,51)(H,42,52)(H,44,50,53)/t23-,24?,25?,26?,27?,28+,29?,31?,33?/m1/s1
InChIKeyWJKDWKKHZMAZHL-QWIMTQCOSA-N
MW768.96 g/mol
LogP-3.72
Rot. Bonds10

About 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide

5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide (PubChem CID 162453433) has the molecular formula C37H60N12O6 and a molecular weight of 768.96 g/mol. Its IUPAC name is 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide
PubChem CID162453433
Molecular FormulaC37H60N12O6
Molecular Weight768.96 g/mol
Exact Mass768.48
IUPAC Name5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide
SMILESCN1CC(NC2NC(N3CCC[C@@H](NC(=O)C4CCN(CC5CN(C6CCC7C(=O)N([C@H]8CCC(=O)NC8=O)C(=O)C7C6)C5)CC4)C3)CNC2C(N)=O)CN1
InChIInChI=1S/C37H60N12O6/c1-45-19-24(14-40-45)41-33-31(32(38)51)39-15-29(43-33)47-10-2-3-23(20-47)42-34(52)22-8-11-46(12-9-22)16-21-17-48(18-21)25-4-5-26-27(13-25)37(55)49(36(26)54)28-6-7-30(50)44-35(28)53/h21-29,31,33,39-41,43H,2-20H2,1H3,(H2,38,51)(H,42,52)(H,44,50,53)/t23-,24?,25?,26?,27?,28+,29?,31?,33?/m1/s1
InChIKeyWJKDWKKHZMAZHL-QWIMTQCOSA-N
XLogP-3.72
TPSA216.82 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 5-3.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide (CID 162453433) is 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide is CN1CC(NC2NC(N3CCC[C@@H](NC(=O)C4CCN(CC5CN(C6CCC7C(=O)N([C@H]8CCC(=O)NC8=O)C(=O)C7C6)C5)CC4)C3)CNC2C(N)=O)CN1.
What is the InChIKey of 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?
The InChIKey is WJKDWKKHZMAZHL-QWIMTQCOSA-N. The full InChI is InChI=1S/C37H60N12O6/c1-45-19-24(14-40-45)41-33-31(32(38)51)39-15-29(43-33)47-10-2-3-23(20-47)42-34(52)22-8-11-46(12-9-22)16-21-17-48(18-21)25-4-5-26-27(13-25)37(55)49(36(26)54)28-6-7-30(50)44-35(28)53/h21-29,31,33,39-41,43H,2-20H2,1H3,(H2,38,51)(H,42,52)(H,44,50,53)/t23-,24?,25?,26?,27?,28+,29?,31?,33?/m1/s1.
What are the key properties of 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?
5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide has a molecular weight of 768.96 g/mol, XLogP of -3.72, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide is sourced from PubChem (CID 162453433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).