2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide

C55H63ClN6O8S2 — CID 176988083

About 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide

2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide (PubChem CID 176988083) has the molecular formula C55H63ClN6O8S2 and a molecular weight of 1035.73 g/mol. Its IUPAC name is 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide
• PubChem CID: 176988083
• Molecular Formula: C55H63ClN6O8S2
• Molecular Weight: 1035.73 g/mol
• Exact Mass: 1034.38
• IUPAC Name: 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide
• SMILES: C=Nc1cc(CS(=O)N2C3(C)CCC(C(Nc4cccc(-c5sc(C=O)c(OCC=O)c5Cl)c4)C3)C2(C)C)ccc1OCN1CCC(c2ccc(N(C)C(CCC)C(=O)NC=O)c3c(C=O)cccc23)CC1
• InChI: InChI=1S/C55H63ClN6O8S2/c1-7-10-46(53(67)58-33-66)60(6)45-17-16-40(41-14-9-12-38(30-64)49(41)45)36-20-23-61(24-21-36)34-70-47-18-15-35(27-43(47)57-5)32-72(68)62-54(2,3)42-19-22-55(62,4)29-44(42)59-39-13-8-11-37(28-39)52-50(56)51(69-26-25-63)48(31-65)71-52/h8-9,11-18,25,27-28,30-31,33,36,42,44,46,59H,5,7,10,19-24,26,29,32,34H2,1-4,6H3,(H,58,66,67)
• InChIKey: AQPDYAYKGOVHNC-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 167.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.73
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide?

The IUPAC name of 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide (CID 176988083) is 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide.

What is the SMILES notation for 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide?

The canonical SMILES for 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide is C=Nc1cc(CS(=O)N2C3(C)CCC(C(Nc4cccc(-c5sc(C=O)c(OCC=O)c5Cl)c4)C3)C2(C)C)ccc1OCN1CCC(c2ccc(N(C)C(CCC)C(=O)NC=O)c3c(C=O)cccc23)CC1.

What is the InChIKey of 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide?

The InChIKey is AQPDYAYKGOVHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63ClN6O8S2/c1-7-10-46(53(67)58-33-66)60(6)45-17-16-40(41-14-9-12-38(30-64)49(41)45)36-20-23-61(24-21-36)34-70-47-18-15-35(27-43(47)57-5)32-72(68)62-54(2,3)42-19-22-55(62,4)29-44(42)59-39-13-8-11-37(28-39)52-50(56)51(69-26-25-63)48(31-65)71-52/h8-9,11-18,25,27-28,30-31,33,36,42,44,46,59H,5,7,10,19-24,26,29,32,34H2,1-4,6H3,(H,58,66,67).

What are the key properties of 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide?

2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide has a molecular weight of 1035.73 g/mol, XLogP of 10.15, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[[4-[[5-[3-[3-chloro-5-formyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl]sulfinylmethyl]-2-(methylideneamino)phenoxy]methyl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-formylpentanamide is sourced from PubChem (CID 176988083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).