(3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide

C28H32N5O4+ — CID 140742706

IUPAC(3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)[O+]=CCO2)[C@@H]1CCN(c2cnc3cccnc3c2)C1
InChIInChI=1S/C28H31N5O4/c34-27(19-5-6-25-26(14-19)37-13-12-36-25)24(18-32-9-1-2-10-32)31-28(35)20-7-11-33(17-20)21-15-23-22(30-16-21)4-3-8-29-23/h3-6,8,13-16,20,24,27,34H,1-2,7,9-12,17-18H2/p+1/t20-,24-,27-/m1/s1
InChIKeyGUBCXVKAGBHFHJ-ZJSFPPFMSA-O
MW502.60 g/mol
LogP2.61
Rot. Bonds7

About (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide

(3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide (PubChem CID 140742706) has the molecular formula C28H32N5O4+ and a molecular weight of 502.60 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide
PubChem CID140742706
Molecular FormulaC28H32N5O4+
Molecular Weight502.60 g/mol
Exact Mass502.24
IUPAC Name(3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)[O+]=CCO2)[C@@H]1CCN(c2cnc3cccnc3c2)C1
InChIInChI=1S/C28H31N5O4/c34-27(19-5-6-25-26(14-19)37-13-12-36-25)24(18-32-9-1-2-10-32)31-28(35)20-7-11-33(17-20)21-15-23-22(30-16-21)4-3-8-29-23/h3-6,8,13-16,20,24,27,34H,1-2,7,9-12,17-18H2/p+1/t20-,24-,27-/m1/s1
InChIKeyGUBCXVKAGBHFHJ-ZJSFPPFMSA-O
XLogP2.61
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide (CID 140742706) is (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)[O+]=CCO2)[C@@H]1CCN(c2cnc3cccnc3c2)C1.
What is the InChIKey of (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is GUBCXVKAGBHFHJ-ZJSFPPFMSA-O. The full InChI is InChI=1S/C28H31N5O4/c34-27(19-5-6-25-26(14-19)37-13-12-36-25)24(18-32-9-1-2-10-32)31-28(35)20-7-11-33(17-20)21-15-23-22(30-16-21)4-3-8-29-23/h3-6,8,13-16,20,24,27,34H,1-2,7,9-12,17-18H2/p+1/t20-,24-,27-/m1/s1.
What are the key properties of (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide?
(3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,2R)-1-(2H-1,4-benzodioxin-4-ium-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1,5-naphthyridin-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 140742706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).