N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide

C46H44N6O12S — CID 91538813

About N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide

N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide (PubChem CID 91538813) has the molecular formula C46H44N6O12S and a molecular weight of 904.95 g/mol. Its IUPAC name is N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide
• PubChem CID: 91538813
• Molecular Formula: C46H44N6O12S
• Molecular Weight: 904.95 g/mol
• Exact Mass: 904.27
• IUPAC Name: N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide
• SMILES: O=CNC1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCC(NC=O)CC4)c(-c4ccc5c(c4)CCOO5)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccc3c(c2)CCOO3)CC1
• InChI: InChI=1S/C46H44N6O12S/c53-27-47-35-13-19-49(20-14-35)41(55)11-5-29-3-9-39(45(51(57)58)43(29)33-1-7-37-31(25-33)17-23-61-63-37)65-40-10-4-30(6-12-42(56)50-21-15-36(16-22-50)48-28-54)44(46(40)52(59)60)34-2-8-38-32(26-34)18-24-62-64-38/h1-12,25-28,35-36H,13-24H2,(H,47,53)(H,48,54)
• InChIKey: KXZFTZRXGXDLBO-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 222.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.95
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide?

The IUPAC name of N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide (CID 91538813) is N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide.

What is the SMILES notation for N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide?

The canonical SMILES for N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide is O=CNC1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCC(NC=O)CC4)c(-c4ccc5c(c4)CCOO5)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccc3c(c2)CCOO3)CC1.

What is the InChIKey of N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide?

The InChIKey is KXZFTZRXGXDLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N6O12S/c53-27-47-35-13-19-49(20-14-35)41(55)11-5-29-3-9-39(45(51(57)58)43(29)33-1-7-37-31(25-33)17-23-61-63-37)65-40-10-4-30(6-12-42(56)50-21-15-36(16-22-50)48-28-54)44(46(40)52(59)60)34-2-8-38-32(26-34)18-24-62-64-38/h1-12,25-28,35-36H,13-24H2,(H,47,53)(H,48,54).

What are the key properties of N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide?

N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide has a molecular weight of 904.95 g/mol, XLogP of 6.22, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide is sourced from PubChem (CID 91538813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).