6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide

C43H47ClN8O5 — CID 168799503

About 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide

6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 168799503) has the molecular formula C43H47ClN8O5 and a molecular weight of 791.35 g/mol. Its IUPAC name is 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 168799503
• Molecular Formula: C43H47ClN8O5
• Molecular Weight: 791.35 g/mol
• Exact Mass: 790.34
• IUPAC Name: 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1n1c(=O)ccn(-c2cc3ccccc3nc2OCCCCCN2CCN(c3ccc(C(N)=O)cn3)CC2)c1=O
• InChI: InChI=1S/C43H47ClN8O5/c1-42(2)39(43(3,4)40(42)57-31-14-12-29(26-45)32(44)25-31)52-36(53)16-18-51(41(52)55)34-24-28-10-6-7-11-33(28)48-38(34)56-23-9-5-8-17-49-19-21-50(22-20-49)35-15-13-30(27-47-35)37(46)54/h6-7,10-16,18,24-25,27,39-40H,5,8-9,17,19-23H2,1-4H3,(H2,46,54)
• InChIKey: VJWVNIPLBKZMAU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 161.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.35
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide (CID 168799503) is 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1n1c(=O)ccn(-c2cc3ccccc3nc2OCCCCCN2CCN(c3ccc(C(N)=O)cn3)CC2)c1=O.

What is the InChIKey of 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is VJWVNIPLBKZMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClN8O5/c1-42(2)39(43(3,4)40(42)57-31-14-12-29(26-45)32(44)25-31)52-36(53)16-18-51(41(52)55)34-24-28-10-6-7-11-33(28)48-38(34)56-23-9-5-8-17-49-19-21-50(22-20-49)35-15-13-30(27-47-35)37(46)54/h6-7,10-16,18,24-25,27,39-40H,5,8-9,17,19-23H2,1-4H3,(H2,46,54).

What are the key properties of 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?

6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 791.35 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[3-[3-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,4-dioxopyrimidin-1-yl]quinolin-2-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 168799503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).