2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid

C27H33N5O3 — CID 142467394

IUPAC2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCc1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1
InChIInChI=1S/C27H33N5O3/c33-26(30-19-27(34)35)10-7-20-5-8-21(9-6-20)24-17-25(22-18-28-13-11-23(22)31-24)29-12-4-16-32-14-2-1-3-15-32/h5-6,8-9,11,13,17-18H,1-4,7,10,12,14-16,19H2,(H,29,31)(H,30,33)(H,34,35)
InChIKeyDAVHPUAGYDPNTB-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.72
Rot. Bonds11

About 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid

2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid (PubChem CID 142467394) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid
PubChem CID142467394
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCc1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1
InChIInChI=1S/C27H33N5O3/c33-26(30-19-27(34)35)10-7-20-5-8-21(9-6-20)24-17-25(22-18-28-13-11-23(22)31-24)29-12-4-16-32-14-2-1-3-15-32/h5-6,8-9,11,13,17-18H,1-4,7,10,12,14-16,19H2,(H,29,31)(H,30,33)(H,34,35)
InChIKeyDAVHPUAGYDPNTB-UHFFFAOYSA-N
XLogP3.72
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.72
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-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid (CID 142467394) is 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid is O=C(O)CNC(=O)CCc1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)cc1.
What is the InChIKey of 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid?
The InChIKey is DAVHPUAGYDPNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c33-26(30-19-27(34)35)10-7-20-5-8-21(9-6-20)24-17-25(22-18-28-13-11-23(22)31-24)29-12-4-16-32-14-2-1-3-15-32/h5-6,8-9,11,13,17-18H,1-4,7,10,12,14-16,19H2,(H,29,31)(H,30,33)(H,34,35).
What are the key properties of 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid?
2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid has a molecular weight of 475.59 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid is sourced from PubChem (CID 142467394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).