N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide

C44H55N9O10 — CID 176893396

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide (PubChem CID 176893396) has the molecular formula C44H55N9O10 and a molecular weight of 869.98 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 176893396
• Molecular Formula: C44H55N9O10
• Molecular Weight: 869.98 g/mol
• Exact Mass: 869.41
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCC(=O)N4CCC(Nc5cc(C(=O)NC[C@H](O)CN6CCc7ccccc7C6)ncn5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H55N9O10/c54-33(27-51-14-9-29-3-1-2-4-30(29)26-51)25-46-41(57)36-24-38(48-28-47-36)49-31-10-15-52(16-11-31)40(56)12-17-61-19-21-63-22-20-62-18-13-45-32-5-6-34-35(23-32)44(60)53(43(34)59)37-7-8-39(55)50-42(37)58/h1-6,23-24,28,31,33,37,45,54H,7-22,25-27H2,(H,46,57)(H,47,48,49)(H,50,55,58)/t33-,37?/m0/s1
• InChIKey: SUDKUNSXWSBSTE-AYZYUMGXSA-N
• XLogP: 0.98
• TPSA: 233.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.98
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide (CID 176893396) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide is O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCC(=O)N4CCC(Nc5cc(C(=O)NC[C@H](O)CN6CCc7ccccc7C6)ncn5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is SUDKUNSXWSBSTE-AYZYUMGXSA-N. The full InChI is InChI=1S/C44H55N9O10/c54-33(27-51-14-9-29-3-1-2-4-30(29)26-51)25-46-41(57)36-24-38(48-28-47-36)49-31-10-15-52(16-11-31)40(56)12-17-61-19-21-63-22-20-62-18-13-45-32-5-6-34-35(23-32)44(60)53(43(34)59)37-7-8-39(55)50-42(37)58/h1-6,23-24,28,31,33,37,45,54H,7-22,25-27H2,(H,46,57)(H,47,48,49)(H,50,55,58)/t33-,37?/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide?

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 869.98 g/mol, XLogP of 0.98, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 176893396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).