3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H63ClN9O6P — CID 174031126

About 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174031126) has the molecular formula C48H63ClN9O6P and a molecular weight of 928.52 g/mol. Its IUPAC name is 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174031126
• Molecular Formula: C48H63ClN9O6P
• Molecular Weight: 928.52 g/mol
• Exact Mass: 927.43
• IUPAC Name: 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=N/C(Nc1ccccc1P(C)(C)=O)=C(/Cl)C=NCNc1cc(CC)c(N2CCC(N3CCN(CCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1OC
• InChI: InChI=1S/C48H63ClN9O6P/c1-6-33-28-39(52-32-51-30-37(49)46(50-2)53-38-13-7-8-15-44(38)65(4,5)62)43(63-3)29-41(33)57-21-18-34(19-22-57)56-25-23-55(24-26-56)20-9-10-27-64-42-14-11-12-35-36(42)31-58(48(35)61)40-16-17-45(59)54-47(40)60/h7-8,11-15,28-30,34,40,52-53H,2,6,9-10,16-27,31-32H2,1,3-5H3,(H,54,59,60)/b46-37-,51-30?
• InChIKey: FUMTUIVMBDTKJS-KXVFLIGLSA-N
• XLogP: 6.37
• TPSA: 160.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.52
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174031126) is 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=N/C(Nc1ccccc1P(C)(C)=O)=C(/Cl)C=NCNc1cc(CC)c(N2CCC(N3CCN(CCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1OC.

What is the InChIKey of 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FUMTUIVMBDTKJS-KXVFLIGLSA-N. The full InChI is InChI=1S/C48H63ClN9O6P/c1-6-33-28-39(52-32-51-30-37(49)46(50-2)53-38-13-7-8-15-44(38)65(4,5)62)43(63-3)29-41(33)57-21-18-34(19-22-57)56-25-23-55(24-26-56)20-9-10-27-64-42-14-11-12-35-36(42)31-58(48(35)61)40-16-17-45(59)54-47(40)60/h7-8,11-15,28-30,34,40,52-53H,2,6,9-10,16-27,31-32H2,1,3-5H3,(H,54,59,60)/b46-37-,51-30?.

What are the key properties of 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 928.52 g/mol, XLogP of 6.37, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174031126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).