7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C27H32FN5O9S — CID 70688580

IUPAC7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCOc1cccc(OC)c1CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O
InChIInChI=1S/C26H28FN5O6.CH4O3S/c1-36-21-4-3-5-22(37-2)18(21)13-38-30-20-12-31(10-14(20)9-28)25-19(27)8-16-23(33)17(26(34)35)11-32(15-6-7-15)24(16)29-25;1-5(2,3)4/h3-5,8,11,14-15H,6-7,9-10,12-13,28H2,1-2H3,(H,34,35);1H3,(H,2,3,4)/b30-20+;
InChIKeyDSZUAUXYYYVVCK-BNCTYUPTSA-N
MW621.64 g/mol
LogP2.06
Rot. Bonds9

About 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70688580) has the molecular formula C27H32FN5O9S and a molecular weight of 621.64 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70688580
Molecular FormulaC27H32FN5O9S
Molecular Weight621.64 g/mol
Exact Mass621.19
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCOc1cccc(OC)c1CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O
InChIInChI=1S/C26H28FN5O6.CH4O3S/c1-36-21-4-3-5-22(37-2)18(21)13-38-30-20-12-31(10-14(20)9-28)25-19(27)8-16-23(33)17(26(34)35)11-32(15-6-7-15)24(16)29-25;1-5(2,3)4/h3-5,8,11,14-15H,6-7,9-10,12-13,28H2,1-2H3,(H,34,35);1H3,(H,2,3,4)/b30-20+;
InChIKeyDSZUAUXYYYVVCK-BNCTYUPTSA-N
XLogP2.06
TPSA195.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70688580) is 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.
What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is COc1cccc(OC)c1CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is DSZUAUXYYYVVCK-BNCTYUPTSA-N. The full InChI is InChI=1S/C26H28FN5O6.CH4O3S/c1-36-21-4-3-5-22(37-2)18(21)13-38-30-20-12-31(10-14(20)9-28)25-19(27)8-16-23(33)17(26(34)35)11-32(15-6-7-15)24(16)29-25;1-5(2,3)4/h3-5,8,11,14-15H,6-7,9-10,12-13,28H2,1-2H3,(H,34,35);1H3,(H,2,3,4)/b30-20+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 621.64 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70688580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).