1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol

C46H59N9O5 — CID 176562762

About 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol

1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol (PubChem CID 176562762) has the molecular formula C46H59N9O5 and a molecular weight of 818.04 g/mol. Its IUPAC name is 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol
• PubChem CID: 176562762
• Molecular Formula: C46H59N9O5
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.46
• IUPAC Name: 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol
• SMILES: Cc1cccc(C(=O)N2CCC(CN3CCC(n4ccc5c(N6CCC(=O)NC6=O)cc(C)cc54)CC3)CC2)c1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CCOCC1
• InChI: InChI=1S/C32H39N5O3.C14H20N4O2/c1-22-4-3-5-25(18-22)31(39)35-14-6-24(7-15-35)21-34-12-8-26(9-13-34)36-16-10-27-28(36)19-23(2)20-29(27)37-17-11-30(38)33-32(37)40;15-11(10-3-1-2-4-13(10)19)9-12(14(16)17)18-5-7-20-8-6-18/h3-5,10,16,18-20,24,26H,6-9,11-15,17,21H2,1-2H3,(H,33,38,40);1-4,9,19H,5-8,15-17H2/b;11-9-
• InChIKey: JAAMOOVTXVPNSH-RLYGNCLPSA-N
• XLogP: 5.00
• TPSA: 188.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol?

The IUPAC name of 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol (CID 176562762) is 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol.

What is the SMILES notation for 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol?

The canonical SMILES for 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol is Cc1cccc(C(=O)N2CCC(CN3CCC(n4ccc5c(N6CCC(=O)NC6=O)cc(C)cc54)CC3)CC2)c1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CCOCC1.

What is the InChIKey of 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol?

The InChIKey is JAAMOOVTXVPNSH-RLYGNCLPSA-N. The full InChI is InChI=1S/C32H39N5O3.C14H20N4O2/c1-22-4-3-5-25(18-22)31(39)35-14-6-24(7-15-35)21-34-12-8-26(9-13-34)36-16-10-27-28(36)19-23(2)20-29(27)37-17-11-30(38)33-32(37)40;15-11(10-3-1-2-4-13(10)19)9-12(14(16)17)18-5-7-20-8-6-18/h3-5,10,16,18-20,24,26H,6-9,11-15,17,21H2,1-2H3,(H,33,38,40);1-4,9,19H,5-8,15-17H2/b;11-9-.

What are the key properties of 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol?

1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol has a molecular weight of 818.04 g/mol, XLogP of 5.00, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-methyl-1-[1-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]indol-4-yl]-1,3-diazinane-2,4-dione;2-[(1Z)-1,4,4-triamino-3-morpholin-4-ylbuta-1,3-dienyl]phenol is sourced from PubChem (CID 176562762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).