(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid

C26H32N6O2 — CID 121246911

IUPAC(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
SMILESO=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C26H32N6O2/c33-25(34)14-22(21-3-1-5-24(13-21)32-17-28-29-18-32)16-31-12-10-19(15-31)6-8-23-9-7-20-4-2-11-27-26(20)30-23/h1,3,5,7,9,13,17-19,22H,2,4,6,8,10-12,14-16H2,(H,27,30)(H,33,34)/t19-,22-/m1/s1
InChIKeyZHKXSTJFXIMBBI-DENIHFKCSA-N
MW460.58 g/mol
LogP3.53
Rot. Bonds9

About (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid

(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid (PubChem CID 121246911) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
PubChem CID121246911
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
SMILESO=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1
InChIInChI=1S/C26H32N6O2/c33-25(34)14-22(21-3-1-5-24(13-21)32-17-28-29-18-32)16-31-12-10-19(15-31)6-8-23-9-7-20-4-2-11-27-26(20)30-23/h1,3,5,7,9,13,17-19,22H,2,4,6,8,10-12,14-16H2,(H,27,30)(H,33,34)/t19-,22-/m1/s1
InChIKeyZHKXSTJFXIMBBI-DENIHFKCSA-N
XLogP3.53
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 86272632
3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 122553814
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 134279823
3-(3-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118978094
3-[3-[3-(fluoromethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 131985458
3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine
CID 145050309
CID 131985433
CID 131985433
3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 138542791
3-[3-(2-methoxypropoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 138542775
(3S)-3-[3-[(2S)-2-methoxypropoxy]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 163634138
tert-butyl 3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 134279846
tert-butyl 3-[3-(3,5-diethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 134279844

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid?
The IUPAC name of (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid (CID 121246911) is (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid.
What is the SMILES notation for (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid?
The canonical SMILES for (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid is O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1.
What is the InChIKey of (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid?
The InChIKey is ZHKXSTJFXIMBBI-DENIHFKCSA-N. The full InChI is InChI=1S/C26H32N6O2/c33-25(34)14-22(21-3-1-5-24(13-21)32-17-28-29-18-32)16-31-12-10-19(15-31)6-8-23-9-7-20-4-2-11-27-26(20)30-23/h1,3,5,7,9,13,17-19,22H,2,4,6,8,10-12,14-16H2,(H,27,30)(H,33,34)/t19-,22-/m1/s1.
What are the key properties of (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid?
(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid has a molecular weight of 460.58 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid is sourced from PubChem (CID 121246911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).