3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide

C48H63N9O5 — CID 176562588

About 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide

3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide (PubChem CID 176562588) has the molecular formula C48H63N9O5 and a molecular weight of 846.09 g/mol. Its IUPAC name is 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide
• PubChem CID: 176562588
• Molecular Formula: C48H63N9O5
• Molecular Weight: 846.09 g/mol
• Exact Mass: 845.50
• IUPAC Name: 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide
• SMILES: CNC(=O)CCN(C=O)c1cccc2c1cc(C)n2C1CCN(CC2CCN(C(=O)c3cc(C)c(C4CN(C(/C=C(\N)c5ccccc5O)=C(N)N)CCO4)cc3C)CC2)CC1
• InChI: InChI=1S/C48H63N9O5/c1-31-25-38(32(2)24-37(31)45-29-55(22-23-62-45)43(47(50)51)27-40(49)36-8-5-6-11-44(36)59)48(61)54-19-12-34(13-20-54)28-53-17-14-35(15-18-53)57-33(3)26-39-41(9-7-10-42(39)57)56(30-58)21-16-46(60)52-4/h5-11,24-27,30,34-35,45,59H,12-23,28-29,49-51H2,1-4H3,(H,52,60)/b40-27-
• InChIKey: BPLHANSYZFRSBQ-DPVRLLIJSA-N
• XLogP: 5.02
• TPSA: 188.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.09
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide?

The IUPAC name of 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide (CID 176562588) is 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide.

What is the SMILES notation for 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide?

The canonical SMILES for 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide is CNC(=O)CCN(C=O)c1cccc2c1cc(C)n2C1CCN(CC2CCN(C(=O)c3cc(C)c(C4CN(C(/C=C(\N)c5ccccc5O)=C(N)N)CCO4)cc3C)CC2)CC1.

What is the InChIKey of 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide?

The InChIKey is BPLHANSYZFRSBQ-DPVRLLIJSA-N. The full InChI is InChI=1S/C48H63N9O5/c1-31-25-38(32(2)24-37(31)45-29-55(22-23-62-45)43(47(50)51)27-40(49)36-8-5-6-11-44(36)59)48(61)54-19-12-34(13-20-54)28-53-17-14-35(15-18-53)57-33(3)26-39-41(9-7-10-42(39)57)56(30-58)21-16-46(60)52-4/h5-11,24-27,30,34-35,45,59H,12-23,28-29,49-51H2,1-4H3,(H,52,60)/b40-27-.

What are the key properties of 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide?

3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide has a molecular weight of 846.09 g/mol, XLogP of 5.02, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-[[1-[2,5-dimethyl-4-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methylindol-4-yl]-formylamino]-N-methylpropanamide is sourced from PubChem (CID 176562588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).