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

C29H38ClN5O2 — CID 86272868

IUPAC(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
SMILESCc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIInChI=1S/C29H37N5O2.ClH/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26;/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36);1H/t22-,25-;/m1./s1
InChIKeyGCZLVFRSWWTRPH-DYNCTKRQSA-N
MW524.11 g/mol
LogP5.18
Rot. Bonds9

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

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride (PubChem CID 86272868) has the molecular formula C29H38ClN5O2 and a molecular weight of 524.11 g/mol. Its IUPAC name is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
PubChem CID86272868
Molecular FormulaC29H38ClN5O2
Molecular Weight524.11 g/mol
Exact Mass523.27
IUPAC Name(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
SMILESCc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIInChI=1S/C29H37N5O2.ClH/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26;/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36);1H/t22-,25-;/m1./s1
InChIKeyGCZLVFRSWWTRPH-DYNCTKRQSA-N
XLogP5.18
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.11
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?
The IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride (CID 86272868) is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride is Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl.
What is the InChIKey of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?
The InChIKey is GCZLVFRSWWTRPH-DYNCTKRQSA-N. The full InChI is InChI=1S/C29H37N5O2.ClH/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26;/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36);1H/t22-,25-;/m1./s1.
What are the key properties of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride?
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride has a molecular weight of 524.11 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 86272868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).