(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate

C30H39N5O2 — CID 139030528

About (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate (PubChem CID 139030528) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate.

Molecular Properties

• Compound Name: (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate
• PubChem CID: 139030528
• Molecular Formula: C30H39N5O2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.31
• IUPAC Name: (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate
• SMILES: Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
• InChI: InChI=1S/C30H39N5O2/c1-21-16-22(2)34(33-21)28-8-4-6-25(17-28)26(18-29(36)37)20-35(3)15-13-23(19-35)9-11-27-12-10-24-7-5-14-31-30(24)32-27/h4,6,8,10,12,16-17,23,26H,5,7,9,11,13-15,18-20H2,1-3H3,(H-,31,32,36,37)/t23-,26-,35+/m1/s1
• InChIKey: BXOSGYRJKCYDLH-YAYCEGLDSA-N
• XLogP: 3.57
• TPSA: 82.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate?

The IUPAC name of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate (CID 139030528) is (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate.

What is the SMILES notation for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate?

The canonical SMILES for (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate is Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.

What is the InChIKey of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate?

The InChIKey is BXOSGYRJKCYDLH-YAYCEGLDSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-21-16-22(2)34(33-21)28-8-4-6-25(17-28)26(18-29(36)37)20-35(3)15-13-23(19-35)9-11-27-12-10-24-7-5-14-31-30(24)32-27/h4,6,8,10,12,16-17,23,26H,5,7,9,11,13-15,18-20H2,1-3H3,(H-,31,32,36,37)/t23-,26-,35+/m1/s1.

What are the key properties of (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate?

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate has a molecular weight of 501.68 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 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-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate is sourced from PubChem (CID 139030528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).