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

C25H32N4O3 — CID 142418944

IUPAC(2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
SMILESO=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C25H32N4O3/c30-24(27-15-5-9-21-11-10-19-8-4-14-26-23(19)28-21)20-12-16-29(17-13-20)22(25(31)32)18-6-2-1-3-7-18/h1-3,6-7,10-11,20,22H,4-5,8-9,12-17H2,(H,26,28)(H,27,30)(H,31,32)/t22-/m1/s1
InChIKeyQKILNLBPJAYAMH-JOCHJYFZSA-N
MW436.56 g/mol
LogP3.03
Rot. Bonds8

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

(2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 142418944) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
PubChem CID142418944
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
SMILESO=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C25H32N4O3/c30-24(27-15-5-9-21-11-10-19-8-4-14-26-23(19)28-21)20-12-16-29(17-13-20)22(25(31)32)18-6-2-1-3-7-18/h1-3,6-7,10-11,20,22H,4-5,8-9,12-17H2,(H,26,28)(H,27,30)(H,31,32)/t22-/m1/s1
InChIKeyQKILNLBPJAYAMH-JOCHJYFZSA-N
XLogP3.03
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 142418944) is (2R)-2-phenyl-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 (2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The InChIKey is QKILNLBPJAYAMH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-24(27-15-5-9-21-11-10-19-8-4-14-26-23(19)28-21)20-12-16-29(17-13-20)22(25(31)32)18-6-2-1-3-7-18/h1-3,6-7,10-11,20,22H,4-5,8-9,12-17H2,(H,26,28)(H,27,30)(H,31,32)/t22-/m1/s1.
What are the key properties of (2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
(2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 436.56 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 142418944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).