2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

C26H34N4O4 — CID 135312597

IUPAC2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
SMILESCOc1cccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)c1
InChIInChI=1S/C26H34N4O4/c1-34-22-8-2-5-20(17-22)23(26(32)33)30-15-11-19(12-16-30)25(31)28-14-4-7-21-10-9-18-6-3-13-27-24(18)29-21/h2,5,8-10,17,19,23H,3-4,6-7,11-16H2,1H3,(H,27,29)(H,28,31)(H,32,33)
InChIKeyLSJSBSDSTKUMJN-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.04
Rot. Bonds9

About 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 135312597) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
PubChem CID135312597
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
SMILESCOc1cccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)c1
InChIInChI=1S/C26H34N4O4/c1-34-22-8-2-5-20(17-22)23(26(32)33)30-15-11-19(12-16-30)25(31)28-14-4-7-21-10-9-18-6-3-13-27-24(18)29-21/h2,5,8-10,17,19,23H,3-4,6-7,11-16H2,1H3,(H,27,29)(H,28,31)(H,32,33)
InChIKeyLSJSBSDSTKUMJN-UHFFFAOYSA-N
XLogP3.04
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 135312597) is 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is COc1cccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The InChIKey is LSJSBSDSTKUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-34-22-8-2-5-20(17-22)23(26(32)33)30-15-11-19(12-16-30)25(31)28-14-4-7-21-10-9-18-6-3-13-27-24(18)29-21/h2,5,8-10,17,19,23H,3-4,6-7,11-16H2,1H3,(H,27,29)(H,28,31)(H,32,33).
What are the key properties of 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135312597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).