methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate

C26H28ClFN4O4 — CID 157022785

IUPACmethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
SMILESCOC(=O)c1c(C)ncc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C26H28ClFN4O4/c1-15-19(24(33)35-5)21-17(14-29-15)23(20(27)22(30-21)16-8-6-7-9-18(16)28)31-10-12-32(13-11-31)25(34)36-26(2,3)4/h6-9,14H,10-13H2,1-5H3
InChIKeyFEMMQXLUHDNYFO-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.24
Rot. Bonds3

About methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate

methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate (PubChem CID 157022785) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
PubChem CID157022785
Molecular FormulaC26H28ClFN4O4
Molecular Weight514.99 g/mol
Exact Mass514.18
IUPAC Namemethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
SMILESCOC(=O)c1c(C)ncc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C26H28ClFN4O4/c1-15-19(24(33)35-5)21-17(14-29-15)23(20(27)22(30-21)16-8-6-7-9-18(16)28)31-10-12-32(13-11-31)25(34)36-26(2,3)4/h6-9,14H,10-13H2,1-5H3
InChIKeyFEMMQXLUHDNYFO-UHFFFAOYSA-N
XLogP5.24
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The IUPAC name of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate (CID 157022785) is methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The canonical SMILES for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate is COC(=O)c1c(C)ncc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c(-c3ccccc3F)nc12.
What is the InChIKey of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The InChIKey is FEMMQXLUHDNYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-15-19(24(33)35-5)21-17(14-29-15)23(20(27)22(30-21)16-8-6-7-9-18(16)28)31-10-12-32(13-11-31)25(34)36-26(2,3)4/h6-9,14H,10-13H2,1-5H3.
What are the key properties of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate has a molecular weight of 514.99 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate is sourced from PubChem (CID 157022785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).