4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide

C49H48Cl2N8O7 — CID 171351648

About 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide

4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide (PubChem CID 171351648) has the molecular formula C49H48Cl2N8O7 and a molecular weight of 931.88 g/mol. Its IUPAC name is 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide
• PubChem CID: 171351648
• Molecular Formula: C49H48Cl2N8O7
• Molecular Weight: 931.88 g/mol
• Exact Mass: 930.30
• IUPAC Name: 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccc(C(=O)NCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3C(C)C)c3cc(-c4ccccc4Cl)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C49H48Cl2N8O7/c1-5-44(62)56-20-21-57(28(4)25-56)45-34-23-37(51)33(30-10-6-7-12-36(30)50)24-41(34)59(49(66)55-45)39-16-15-29(22-32(39)27(2)3)46(63)52-19-9-14-42(60)53-38-13-8-11-31-35(38)26-58(48(31)65)40-17-18-43(61)54-47(40)64/h5-8,10-13,15-16,22-24,27-28,40H,1,9,14,17-21,25-26H2,2-4H3,(H,52,63)(H,53,60)(H,54,61,64)/t28-,40?/m0/s1
• InChIKey: XOYLVBDJZUMFEH-FIOFNDLRSA-N
• XLogP: 6.62
• TPSA: 183.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.88
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide?

The IUPAC name of 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide (CID 171351648) is 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide.

What is the SMILES notation for 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide?

The canonical SMILES for 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccc(C(=O)NCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3C(C)C)c3cc(-c4ccccc4Cl)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide?

The InChIKey is XOYLVBDJZUMFEH-FIOFNDLRSA-N. The full InChI is InChI=1S/C49H48Cl2N8O7/c1-5-44(62)56-20-21-57(28(4)25-56)45-34-23-37(51)33(30-10-6-7-12-36(30)50)24-41(34)59(49(66)55-45)39-16-15-29(22-32(39)27(2)3)46(63)52-19-9-14-42(60)53-38-13-8-11-31-35(38)26-58(48(31)65)40-17-18-43(61)54-47(40)64/h5-8,10-13,15-16,22-24,27-28,40H,1,9,14,17-21,25-26H2,2-4H3,(H,52,63)(H,53,60)(H,54,61,64)/t28-,40?/m0/s1.

What are the key properties of 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide?

4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide has a molecular weight of 931.88 g/mol, XLogP of 6.62, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinazolin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]-3-propan-2-ylbenzamide is sourced from PubChem (CID 171351648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).