N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C49H57ClN8O5 — CID 166045075

About N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 166045075) has the molecular formula C49H57ClN8O5 and a molecular weight of 873.50 g/mol. Its IUPAC name is N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 166045075
• Molecular Formula: C49H57ClN8O5
• Molecular Weight: 873.50 g/mol
• Exact Mass: 872.41
• IUPAC Name: N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCCCCCOc5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cc5)nc4)CC3)cc2[nH]c1=O
• InChI: InChI=1S/C49H57ClN8O5/c1-6-33-26-41-42(55-43(33)59)25-32(29-53-41)31-57-20-22-58(23-21-57)36-14-18-40(54-30-36)45(61)52-19-9-7-8-10-24-62-37-15-11-34(12-16-37)44(60)56-46-48(2,3)47(49(46,4)5)63-38-17-13-35(28-51)39(50)27-38/h11-18,25-27,29-30,46-47H,6-10,19-24,31H2,1-5H3,(H,52,61)(H,55,59)(H,56,60)
• InChIKey: RCPDUMHICZRZNS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 165.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.50
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 166045075) is N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCCCCCOc5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cc5)nc4)CC3)cc2[nH]c1=O.

What is the InChIKey of N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is RCPDUMHICZRZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57ClN8O5/c1-6-33-26-41-42(55-43(33)59)25-32(29-53-41)31-57-20-22-58(23-21-57)36-14-18-40(54-30-36)45(61)52-19-9-7-8-10-24-62-37-15-11-34(12-16-37)44(60)56-46-48(2,3)47(49(46,4)5)63-38-17-13-35(28-51)39(50)27-38/h11-18,25-27,29-30,46-47H,6-10,19-24,31H2,1-5H3,(H,52,61)(H,55,59)(H,56,60).

What are the key properties of N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 873.50 g/mol, XLogP of 7.71, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]hexyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166045075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).