naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate

C36H33FN4O5 — CID 66781386

IUPACnaphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate
SMILESCOCCOc1ccn2c(-c3ccc4cccc(OC5CCN(C(=O)OCc6ccc7ccccc7c6)CC5F)c4n3)cnc2c1
InChIInChI=1S/C36H33FN4O5/c1-43-17-18-44-28-13-16-41-31(21-38-34(41)20-28)30-12-11-26-7-4-8-33(35(26)39-30)46-32-14-15-40(22-29(32)37)36(42)45-23-24-9-10-25-5-2-3-6-27(25)19-24/h2-13,16,19-21,29,32H,14-15,17-18,22-23H2,1H3
InChIKeyDFLCFHQEZOTZLB-UHFFFAOYSA-N
MW620.68 g/mol
LogP6.86
Rot. Bonds9

About naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate

naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate (PubChem CID 66781386) has the molecular formula C36H33FN4O5 and a molecular weight of 620.68 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate
PubChem CID66781386
Molecular FormulaC36H33FN4O5
Molecular Weight620.68 g/mol
Exact Mass620.24
IUPAC Namenaphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate
SMILESCOCCOc1ccn2c(-c3ccc4cccc(OC5CCN(C(=O)OCc6ccc7ccccc7c6)CC5F)c4n3)cnc2c1
InChIInChI=1S/C36H33FN4O5/c1-43-17-18-44-28-13-16-41-31(21-38-34(41)20-28)30-12-11-26-7-4-8-33(35(26)39-30)46-32-14-15-40(22-29(32)37)36(42)45-23-24-9-10-25-5-2-3-6-27(25)19-24/h2-13,16,19-21,29,32H,14-15,17-18,22-23H2,1H3
InChIKeyDFLCFHQEZOTZLB-UHFFFAOYSA-N
XLogP6.86
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate?
The IUPAC name of naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate (CID 66781386) is naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate is COCCOc1ccn2c(-c3ccc4cccc(OC5CCN(C(=O)OCc6ccc7ccccc7c6)CC5F)c4n3)cnc2c1.
What is the InChIKey of naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate?
The InChIKey is DFLCFHQEZOTZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O5/c1-43-17-18-44-28-13-16-41-31(21-38-34(41)20-28)30-12-11-26-7-4-8-33(35(26)39-30)46-32-14-15-40(22-29(32)37)36(42)45-23-24-9-10-25-5-2-3-6-27(25)19-24/h2-13,16,19-21,29,32H,14-15,17-18,22-23H2,1H3.
What are the key properties of naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate?
naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate has a molecular weight of 620.68 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl 3-fluoro-4-[2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 66781386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).