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

C25H32N4O3 — CID 142418869

IUPAC(2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1CCN(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C25H32N4O3/c30-22(11-5-4-10-21-13-12-20-9-6-14-26-24(20)27-21)28-15-17-29(18-16-28)23(25(31)32)19-7-2-1-3-8-19/h1-3,7-8,12-13,23H,4-6,9-11,14-18H2,(H,26,27)(H,31,32)/t23-/m1/s1
InChIKeyQJYJVEKTKSFLKF-HSZRJFAPSA-N
MW436.56 g/mol
LogP3.12
Rot. Bonds8

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

(2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid (PubChem CID 142418869) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid
PubChem CID142418869
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1CCN(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C25H32N4O3/c30-22(11-5-4-10-21-13-12-20-9-6-14-26-24(20)27-21)28-15-17-29(18-16-28)23(25(31)32)19-7-2-1-3-8-19/h1-3,7-8,12-13,23H,4-6,9-11,14-18H2,(H,26,27)(H,31,32)/t23-/m1/s1
InChIKeyQJYJVEKTKSFLKF-HSZRJFAPSA-N
XLogP3.12
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid
CID 135312593
2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid
CID 161168542
(2R)-2-[(3R)-3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
CID 146607907
2-[3-fluoro-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
CID 135312472
2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]azetidin-1-yl]acetic acid
CID 135312475
2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-phenylacetic acid
CID 146486005
1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
CID 159930468
2-acetamido-2-[3-hydroxy-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]azetidin-3-yl]acetic acid
CID 142419173
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381
methane;methyl 2-phenyl-2-piperazin-1-ylacetate;methyl 2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]piperazin-1-yl]acetate;5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanal;hydrochloride
CID 161366525
1-[4-(1-cyclohexyl-2-oxopropyl)-4-hydroxypiperidin-1-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one
CID 158267432

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid (CID 142418869) is (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid is O=C(O)[C@@H](c1ccccc1)N1CCN(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid?
The InChIKey is QJYJVEKTKSFLKF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-22(11-5-4-10-21-13-12-20-9-6-14-26-24(20)27-21)28-15-17-29(18-16-28)23(25(31)32)19-7-2-1-3-8-19/h1-3,7-8,12-13,23H,4-6,9-11,14-18H2,(H,26,27)(H,31,32)/t23-/m1/s1.
What are the key properties of (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid?
(2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid has a molecular weight of 436.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 142418869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).