N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide

C48H63N9O4 — CID 176562656

About N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide

N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide (PubChem CID 176562656) has the molecular formula C48H63N9O4 and a molecular weight of 830.09 g/mol. Its IUPAC name is N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide.

Molecular Properties

• Compound Name: N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide
• PubChem CID: 176562656
• Molecular Formula: C48H63N9O4
• Molecular Weight: 830.09 g/mol
• Exact Mass: 829.50
• IUPAC Name: N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide
• SMILES: C=C(CCNC=O)Nc1ccc2c(c1)c(C)cn2C1CCN(CC2CCN(C(=O)c3ccc(C4CN(C(/C=C(\N)c5ccccc5O)=C(N)N)CC(C)O4)c(C)c3)CC2)CC1
• InChI: InChI=1S/C48H63N9O4/c1-31-23-36(9-11-39(31)46-29-56(27-34(4)61-46)44(47(50)51)25-42(49)40-7-5-6-8-45(40)59)48(60)55-21-14-35(15-22-55)28-54-19-16-38(17-20-54)57-26-32(2)41-24-37(10-12-43(41)57)53-33(3)13-18-52-30-58/h5-12,23-26,30,34-35,38,46,53,59H,3,13-22,27-29,49-51H2,1-2,4H3,(H,52,58)/b42-25-
• InChIKey: IRKRFQSAVSPJGG-KCQOPNMNSA-N
• XLogP: 6.06
• TPSA: 180.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	830.09
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide?

The IUPAC name of N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide (CID 176562656) is N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide.

What is the SMILES notation for N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide?

The canonical SMILES for N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide is C=C(CCNC=O)Nc1ccc2c(c1)c(C)cn2C1CCN(CC2CCN(C(=O)c3ccc(C4CN(C(/C=C(\N)c5ccccc5O)=C(N)N)CC(C)O4)c(C)c3)CC2)CC1.

What is the InChIKey of N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide?

The InChIKey is IRKRFQSAVSPJGG-KCQOPNMNSA-N. The full InChI is InChI=1S/C48H63N9O4/c1-31-23-36(9-11-39(31)46-29-56(27-34(4)61-46)44(47(50)51)25-42(49)40-7-5-6-8-45(40)59)48(60)55-21-14-35(15-22-55)28-54-19-16-38(17-20-54)57-26-32(2)41-24-37(10-12-43(41)57)53-33(3)13-18-52-30-58/h5-12,23-26,30,34-35,38,46,53,59H,3,13-22,27-29,49-51H2,1-2,4H3,(H,52,58)/b42-25-.

What are the key properties of N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide?

N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide has a molecular weight of 830.09 g/mol, XLogP of 6.06, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-methyl-1-[1-[[1-[3-methyl-4-[6-methyl-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]indol-5-yl]amino]but-3-enyl]formamide is sourced from PubChem (CID 176562656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).