benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate

C33H37N3O3 — CID 171085658

IUPACbenzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate
SMILESCOc1cc(C)cc(C)c1-c1ccc2ccc(C3CCCN(CCCC(=O)OCc4ccccc4)C3)nc2n1
InChIInChI=1S/C33H37N3O3/c1-23-19-24(2)32(30(20-23)38-3)29-16-14-26-13-15-28(34-33(26)35-29)27-11-7-17-36(21-27)18-8-12-31(37)39-22-25-9-5-4-6-10-25/h4-6,9-10,13-16,19-20,27H,7-8,11-12,17-18,21-22H2,1-3H3
InChIKeyHAPQVKUFULUERW-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.63
Rot. Bonds9

About benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate

benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate (PubChem CID 171085658) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Namebenzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate
PubChem CID171085658
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Namebenzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate
SMILESCOc1cc(C)cc(C)c1-c1ccc2ccc(C3CCCN(CCCC(=O)OCc4ccccc4)C3)nc2n1
InChIInChI=1S/C33H37N3O3/c1-23-19-24(2)32(30(20-23)38-3)29-16-14-26-13-15-28(34-33(26)35-29)27-11-7-17-36(21-27)18-8-12-31(37)39-22-25-9-5-4-6-10-25/h4-6,9-10,13-16,19-20,27H,7-8,11-12,17-18,21-22H2,1-3H3
InChIKeyHAPQVKUFULUERW-UHFFFAOYSA-N
XLogP6.63
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate 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 benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate?
The IUPAC name of benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate (CID 171085658) is benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate.
What is the SMILES notation for benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate?
The canonical SMILES for benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate is COc1cc(C)cc(C)c1-c1ccc2ccc(C3CCCN(CCCC(=O)OCc4ccccc4)C3)nc2n1.
What is the InChIKey of benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate?
The InChIKey is HAPQVKUFULUERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-23-19-24(2)32(30(20-23)38-3)29-16-14-26-13-15-28(34-33(26)35-29)27-11-7-17-36(21-27)18-8-12-31(37)39-22-25-9-5-4-6-10-25/h4-6,9-10,13-16,19-20,27H,7-8,11-12,17-18,21-22H2,1-3H3.
What are the key properties of benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate?
benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate has a molecular weight of 523.68 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[7-(2-methoxy-4,6-dimethylphenyl)-1,8-naphthyridin-2-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 171085658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).