[4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone

C51H70FN9O2 — CID 177356624

About [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone

[4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 177356624) has the molecular formula C51H70FN9O2 and a molecular weight of 860.18 g/mol. Its IUPAC name is [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone
• PubChem CID: 177356624
• Molecular Formula: C51H70FN9O2
• Molecular Weight: 860.18 g/mol
• Exact Mass: 859.56
• IUPAC Name: [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone
• SMILES: CNC(/C=C\N)=C/C(OC)c1ccnc(C)c1/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(=O)N3CCC(CN4CCN(Cc5cc6c(cc5F)[nH]n6C)CC4C)CC3)cc2C)CC1
• InChI: InChI=1S/C51H70FN9O2/c1-33(26-45-37(5)55-17-11-44(45)49(63-9)28-43(54-7)10-16-53)38(6)59-20-14-40(15-21-59)50-34(2)24-41(25-35(50)3)51(62)60-18-12-39(13-19-60)31-61-23-22-58(30-36(61)4)32-42-27-48-47(29-46(42)52)56-57(48)8/h10-11,14,16-17,24-29,36,38-39,49,54,56H,12-13,15,18-23,30-32,53H2,1-9H3/b16-10-,33-26+,43-28+
• InChIKey: MNONGRAGKNXAQJ-ZAQIBFLBSA-N
• XLogP: 7.87
• TPSA: 110.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.18
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone?

The IUPAC name of [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone (CID 177356624) is [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone is CNC(/C=C\N)=C/C(OC)c1ccnc(C)c1/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(=O)N3CCC(CN4CCN(Cc5cc6c(cc5F)[nH]n6C)CC4C)CC3)cc2C)CC1.

What is the InChIKey of [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone?

The InChIKey is MNONGRAGKNXAQJ-ZAQIBFLBSA-N. The full InChI is InChI=1S/C51H70FN9O2/c1-33(26-45-37(5)55-17-11-44(45)49(63-9)28-43(54-7)10-16-53)38(6)59-20-14-40(15-21-59)50-34(2)24-41(25-35(50)3)51(62)60-18-12-39(13-19-60)31-61-23-22-58(30-36(61)4)32-42-27-48-47(29-46(42)52)56-57(48)8/h10-11,14,16-17,24-29,36,38-39,49,54,56H,12-13,15,18-23,30-32,53H2,1-9H3/b16-10-,33-26+,43-28+.

What are the key properties of [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone?

[4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 860.18 g/mol, XLogP of 7.87, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 177356624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).