N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C35H58N10O5 — CID 164843043

About N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 164843043) has the molecular formula C35H58N10O5 and a molecular weight of 698.91 g/mol. Its IUPAC name is N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 164843043
• Molecular Formula: C35H58N10O5
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.46
• IUPAC Name: N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CCCN1CC(C2NC(NC3CCC(C(=O)NCCCNC4CCCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C45)CC3)NC3NCCC32)CN1
• InChI: InChI=1S/C35H58N10O5/c1-2-17-44-19-21(18-39-44)29-24-13-16-37-30(24)43-35(42-29)40-22-9-7-20(8-10-22)31(47)38-15-4-14-36-25-6-3-5-23-28(25)34(50)45(33(23)49)26-11-12-27(46)41-32(26)48/h20-26,28-30,35-37,39-40,42-43H,2-19H2,1H3,(H,38,47)(H,41,46,48)
• InChIKey: SASGSMQWCQPMTC-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 188.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 164843043) is N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CCCN1CC(C2NC(NC3CCC(C(=O)NCCCNC4CCCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C45)CC3)NC3NCCC32)CN1.

What is the InChIKey of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is SASGSMQWCQPMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N10O5/c1-2-17-44-19-21(18-39-44)29-24-13-16-37-30(24)43-35(42-29)40-22-9-7-20(8-10-22)31(47)38-15-4-14-36-25-6-3-5-23-28(25)34(50)45(33(23)49)26-11-12-27(46)41-32(26)48/h20-26,28-30,35-37,39-40,42-43H,2-19H2,1H3,(H,38,47)(H,41,46,48).

What are the key properties of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 698.91 g/mol, XLogP of -1.18, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazolidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 164843043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).