5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C50H53ClN8O7 — CID 171626917

About 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171626917) has the molecular formula C50H53ClN8O7 and a molecular weight of 913.48 g/mol. Its IUPAC name is 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171626917
• Molecular Formula: C50H53ClN8O7
• Molecular Weight: 913.48 g/mol
• Exact Mass: 912.37
• IUPAC Name: 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C/C=C\C(=C/C)c1cccc(C2N=C(Nc3cncc(N4CCC5(CCN(C(=O)CCCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4=O)c3)NC=C2Cl)c1
• InChI: InChI=1S/C50H53ClN8O7/c1-3-5-11-32(4-2)33-12-10-13-34(26-33)44-40(51)31-53-49(56-44)54-35-27-36(30-52-29-35)58-24-21-50(48(58)65)19-22-57(23-20-50)43(61)14-8-6-7-9-25-66-37-15-16-38-39(28-37)47(64)59(46(38)63)41-17-18-42(60)55-45(41)62/h3-5,10-13,15-16,26-31,41,44H,1,6-9,14,17-25H2,2H3,(H2,53,54,56)(H,55,60,62)/b11-5-,32-4+
• InChIKey: KQLOQGLMFDCNBV-YWIBUIFSSA-N
• XLogP: 7.20
• TPSA: 182.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.48
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171626917) is 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C=C/C=C\C(=C/C)c1cccc(C2N=C(Nc3cncc(N4CCC5(CCN(C(=O)CCCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4=O)c3)NC=C2Cl)c1.

What is the InChIKey of 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KQLOQGLMFDCNBV-YWIBUIFSSA-N. The full InChI is InChI=1S/C50H53ClN8O7/c1-3-5-11-32(4-2)33-12-10-13-34(26-33)44-40(51)31-53-49(56-44)54-35-27-36(30-52-29-35)58-24-21-50(48(58)65)19-22-57(23-20-50)43(61)14-8-6-7-9-25-66-37-15-16-38-39(28-37)47(64)59(46(38)63)41-17-18-42(60)55-45(41)62/h3-5,10-13,15-16,26-31,41,44H,1,6-9,14,17-25H2,2H3,(H2,53,54,56)(H,55,60,62)/b11-5-,32-4+.

What are the key properties of 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 913.48 g/mol, XLogP of 7.20, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[5-[[5-chloro-4-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-1,4-dihydropyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171626917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).