7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

About 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 70694830) has the molecular formula C27H30FN5O7 and a molecular weight of 555.56 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name	7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID	70694830
Molecular Formula	C27H30FN5O7
Molecular Weight	555.56 g/mol
Exact Mass	555.21
IUPAC Name	7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc(OC)c1OC
InChI	InChI=1S/C27H30FN5O7/c1-37-21-6-14(7-22(38-2)24(21)39-3)13-40-31-20-12-32(10-15(20)9-29)26-19(28)8-17-23(34)18(27(35)36)11-33(16-4-5-16)25(17)30-26/h6-8,11,15-16H,4-5,9-10,12-13,29H2,1-3H3,(H,35,36)/b31-20+
InChIKey	TUXJKYXRHXQDCX-AJBULDERSA-N
XLogP	2.56
TPSA	150.73 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 70694830) is 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc(OC)c1OC.

What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is TUXJKYXRHXQDCX-AJBULDERSA-N. The full InChI is InChI=1S/C27H30FN5O7/c1-37-21-6-14(7-22(38-2)24(21)39-3)13-40-31-20-12-32(10-15(20)9-29)26-19(28)8-17-23(34)18(27(35)36)11-33(16-4-5-16)25(17)30-26/h6-8,11,15-16H,4-5,9-10,12-13,29H2,1-3H3,(H,35,36)/b31-20+.

What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 555.56 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4Z)-3-(aminomethyl)-4-[(3,4,5-trimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70694830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).