methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate

C27H30ClFN4O5 — CID 146235166

IUPACmethyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
SMILESCOCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OC
InChIInChI=1S/C27H30ClFN4O5/c1-27(2,3)38-26(35)33-12-10-32(11-13-33)24-17-14-18(28)22(16-8-6-7-9-19(16)29)31-23(17)21(25(34)37-5)20(30-24)15-36-4/h6-9,14H,10-13,15H2,1-5H3
InChIKeyTZLLBKUWGHKFAC-UHFFFAOYSA-N
MW545.01 g/mol
LogP5.08
Rot. Bonds5

About methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate

methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate (PubChem CID 146235166) has the molecular formula C27H30ClFN4O5 and a molecular weight of 545.01 g/mol. Its IUPAC name is methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
PubChem CID146235166
Molecular FormulaC27H30ClFN4O5
Molecular Weight545.01 g/mol
Exact Mass544.19
IUPAC Namemethyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
SMILESCOCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OC
InChIInChI=1S/C27H30ClFN4O5/c1-27(2,3)38-26(35)33-12-10-32(11-13-33)24-17-14-18(28)22(16-8-6-7-9-19(16)29)31-23(17)21(25(34)37-5)20(30-24)15-36-4/h6-9,14H,10-13,15H2,1-5H3
InChIKeyTZLLBKUWGHKFAC-UHFFFAOYSA-N
XLogP5.08
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[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-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate (CID 146235166) is methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[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-(methoxymethyl)-5-[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-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate is COCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OC.
What is the InChIKey of methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
The InChIKey is TZLLBKUWGHKFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O5/c1-27(2,3)38-26(35)33-12-10-32(11-13-33)24-17-14-18(28)22(16-8-6-7-9-19(16)29)31-23(17)21(25(34)37-5)20(30-24)15-36-4/h6-9,14H,10-13,15H2,1-5H3.
What are the key properties of methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate?
methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate has a molecular weight of 545.01 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate is sourced from PubChem (CID 146235166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).