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

C29H37N5O2 — CID 155569291

IUPAC(3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate
SMILESCc1ccnn1-c1cccc([C@H](CC(=O)[O-])C[N+]2(C)CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C29H37N5O2/c1-21-12-15-31-33(21)27-7-3-5-24(17-27)25(18-28(35)36)20-34(2)16-13-22(19-34)8-10-26-11-9-23-6-4-14-30-29(23)32-26/h3,5,7,9,11-12,15,17,22,25H,4,6,8,10,13-14,16,18-20H2,1-2H3,(H-,30,32,35,36)/t22-,25-,34?/m1/s1
InChIKeyFNDMWTXEBTVCPM-YNGTVUGESA-N
MW487.65 g/mol
LogP3.26
Rot. Bonds9

About (3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(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-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate (PubChem CID 155569291) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(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-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate
PubChem CID155569291
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name(3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate
SMILESCc1ccnn1-c1cccc([C@H](CC(=O)[O-])C[N+]2(C)CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C29H37N5O2/c1-21-12-15-31-33(21)27-7-3-5-24(17-27)25(18-28(35)36)20-34(2)16-13-22(19-34)8-10-26-11-9-23-6-4-14-30-29(23)32-26/h3,5,7,9,11-12,15,17,22,25H,4,6,8,10,13-14,16,18-20H2,1-2H3,(H-,30,32,35,36)/t22-,25-,34?/m1/s1
InChIKeyFNDMWTXEBTVCPM-YNGTVUGESA-N
XLogP3.26
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(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-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate (CID 155569291) is (3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(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-(5-methylpyrazol-1-yl)phenyl]-4-[(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-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate is Cc1ccnn1-c1cccc([C@H](CC(=O)[O-])C[N+]2(C)CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.
What is the InChIKey of (3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(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 FNDMWTXEBTVCPM-YNGTVUGESA-N. The full InChI is InChI=1S/C29H37N5O2/c1-21-12-15-31-33(21)27-7-3-5-24(17-27)25(18-28(35)36)20-34(2)16-13-22(19-34)8-10-26-11-9-23-6-4-14-30-29(23)32-26/h3,5,7,9,11-12,15,17,22,25H,4,6,8,10,13-14,16,18-20H2,1-2H3,(H-,30,32,35,36)/t22-,25-,34?/m1/s1.
What are the key properties of (3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(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-(5-methylpyrazol-1-yl)phenyl]-4-[(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 487.65 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(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 155569291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).