N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide

C38H42N8O7 — CID 158239604

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 158239604) has the molecular formula C38H42N8O7 and a molecular weight of 722.80 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide
• PubChem CID: 158239604
• Molecular Formula: C38H42N8O7
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.32
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCC(=O)N4CC(Cc5cc(C(=O)NC[C@H](O)CN6CCc7ccccc7C6)ncn5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C38H42N8O7/c47-27(21-44-14-12-24-5-1-2-6-25(24)20-44)17-40-35(50)30-16-26(41-22-42-30)15-23-18-45(19-23)33(49)9-4-13-39-29-8-3-7-28-34(29)38(53)46(37(28)52)31-10-11-32(48)43-36(31)51/h1-3,5-8,16,22-23,27,31,39,47H,4,9-15,17-21H2,(H,40,50)(H,43,48,51)/t27-,31?/m0/s1
• InChIKey: VFIYOQALBGIOQG-LMUZMDBKSA-N
• XLogP: 0.92
• TPSA: 194.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide (CID 158239604) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCC(=O)N4CC(Cc5cc(C(=O)NC[C@H](O)CN6CCc7ccccc7C6)ncn5)C4)c3C2=O)C(=O)N1.

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

The InChIKey is VFIYOQALBGIOQG-LMUZMDBKSA-N. The full InChI is InChI=1S/C38H42N8O7/c47-27(21-44-14-12-24-5-1-2-6-25(24)20-44)17-40-35(50)30-16-26(41-22-42-30)15-23-18-45(19-23)33(49)9-4-13-39-29-8-3-7-28-34(29)38(53)46(37(28)52)31-10-11-32(48)43-36(31)51/h1-3,5-8,16,22-23,27,31,39,47H,4,9-15,17-21H2,(H,40,50)(H,43,48,51)/t27-,31?/m0/s1.

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 722.80 g/mol, XLogP of 0.92, 13 rotatable bonds, 4 hydrogen bond donors, and 11 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158239604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).