7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

C25H24N6O4S — CID 73331620

IUPAC7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCC1(CN)CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C/C1=N/OCc1ccccc1
InChIInChI=1S/C25H24N6O4S/c1-25(14-26)15-30(12-19(25)29-35-13-16-5-3-2-4-6-16)20-8-7-17-21(32)18(23(33)34)11-31(22(17)28-20)24-27-9-10-36-24/h2-11H,12-15,26H2,1H3,(H,33,34)/b29-19-
InChIKeyFPNKNTDOJVKNST-CEUNXORHSA-N
MW504.57 g/mol
LogP2.90
Rot. Bonds7

About 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 73331620) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID73331620
Molecular FormulaC25H24N6O4S
Molecular Weight504.57 g/mol
Exact Mass504.16
IUPAC Name7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCC1(CN)CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C/C1=N/OCc1ccccc1
InChIInChI=1S/C25H24N6O4S/c1-25(14-26)15-30(12-19(25)29-35-13-16-5-3-2-4-6-16)20-8-7-17-21(32)18(23(33)34)11-31(22(17)28-20)24-27-9-10-36-24/h2-11H,12-15,26H2,1H3,(H,33,34)/b29-19-
InChIKeyFPNKNTDOJVKNST-CEUNXORHSA-N
XLogP2.90
TPSA135.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 73331620) is 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is CC1(CN)CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C/C1=N/OCc1ccccc1.
What is the InChIKey of 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is FPNKNTDOJVKNST-CEUNXORHSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-25(14-26)15-30(12-19(25)29-35-13-16-5-3-2-4-6-16)20-8-7-17-21(32)18(23(33)34)11-31(22(17)28-20)24-27-9-10-36-24/h2-11H,12-15,26H2,1H3,(H,33,34)/b29-19-.
What are the key properties of 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 504.57 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4E)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 73331620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).