(5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H23N3O4 — CID 71716047

IUPAC(5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4cccc(C[n+]5ccc(N)cc5)c4c3)C[C@H]12
InChIInChI=1S/C25H23N3O4/c1-14(29)22-21-12-20(23(25(31)32)28(21)24(22)30)16-6-5-15-3-2-4-17(19(15)11-16)13-27-9-7-18(26)8-10-27/h2-11,14,21-22,26,29H,12-13H2,1H3,(H,31,32)/t14-,21-,22-/m1/s1
InChIKeyGBBSSHSHWPVDPF-KHIBUBOWSA-N
MW429.48 g/mol
LogP0.83
Rot. Bonds5

About (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 71716047) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID71716047
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4cccc(C[n+]5ccc(N)cc5)c4c3)C[C@H]12
InChIInChI=1S/C25H23N3O4/c1-14(29)22-21-12-20(23(25(31)32)28(21)24(22)30)16-6-5-15-3-2-4-17(19(15)11-16)13-27-9-7-18(26)8-10-27/h2-11,14,21-22,26,29H,12-13H2,1H3,(H,31,32)/t14-,21-,22-/m1/s1
InChIKeyGBBSSHSHWPVDPF-KHIBUBOWSA-N
XLogP0.83
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 71716047) is (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4cccc(C[n+]5ccc(N)cc5)c4c3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GBBSSHSHWPVDPF-KHIBUBOWSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-14(29)22-21-12-20(23(25(31)32)28(21)24(22)30)16-6-5-15-3-2-4-17(19(15)11-16)13-27-9-7-18(26)8-10-27/h2-11,14,21-22,26,29H,12-13H2,1H3,(H,31,32)/t14-,21-,22-/m1/s1.
What are the key properties of (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[8-[(4-aminopyridin-1-ium-1-yl)methyl]naphthalen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 71716047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).