disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate

C26H27FN4Na2O7 — CID 70299103

IUPACdisodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCC(NCC4=C(C(=O)[O-])N5C(=O)[C@H]([C@H](C)O)[C@@H]5C4)C3)cc21.[Na+].[Na+]
InChIInChI=1S/C26H29FN4O7.2Na/c1-3-29-11-16(25(35)36)23(33)15-7-17(27)19(8-18(15)29)30-5-4-14(10-30)28-9-13-6-20-21(12(2)32)24(34)31(20)22(13)26(37)38;;/h7-8,11-12,14,20-21,28,32H,3-6,9-10H2,1-2H3,(H,35,36)(H,37,38);;/q;2*+1/p-2/t12-,14?,20-,21+;;/m0../s1
InChIKeyMYPJGPNDVUJUMD-DNHZSKQYSA-L
MW572.50 g/mol
LogP-7.68
Rot. Bonds8

About disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate

disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 70299103) has the molecular formula C26H27FN4Na2O7 and a molecular weight of 572.50 g/mol. Its IUPAC name is disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namedisodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID70299103
Molecular FormulaC26H27FN4Na2O7
Molecular Weight572.50 g/mol
Exact Mass572.17
IUPAC Namedisodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCC(NCC4=C(C(=O)[O-])N5C(=O)[C@H]([C@H](C)O)[C@@H]5C4)C3)cc21.[Na+].[Na+]
InChIInChI=1S/C26H29FN4O7.2Na/c1-3-29-11-16(25(35)36)23(33)15-7-17(27)19(8-18(15)29)30-5-4-14(10-30)28-9-13-6-20-21(12(2)32)24(34)31(20)22(13)26(37)38;;/h7-8,11-12,14,20-21,28,32H,3-6,9-10H2,1-2H3,(H,35,36)(H,37,38);;/q;2*+1/p-2/t12-,14?,20-,21+;;/m0../s1
InChIKeyMYPJGPNDVUJUMD-DNHZSKQYSA-L
XLogP-7.68
TPSA158.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 5-7.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-[3-[[(5S,6S)-2-carboxy-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70299104
sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 67896247
disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 67709482
1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 6964039
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66704839
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23695894
1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 6980639
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 142638727
N-cyclobutyl-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167928051

Frequently Asked Questions

What is the IUPAC name of disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 70299103) is disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCC(NCC4=C(C(=O)[O-])N5C(=O)[C@H]([C@H](C)O)[C@@H]5C4)C3)cc21.[Na+].[Na+].
What is the InChIKey of disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is MYPJGPNDVUJUMD-DNHZSKQYSA-L. The full InChI is InChI=1S/C26H29FN4O7.2Na/c1-3-29-11-16(25(35)36)23(33)15-7-17(27)19(8-18(15)29)30-5-4-14(10-30)28-9-13-6-20-21(12(2)32)24(34)31(20)22(13)26(37)38;;/h7-8,11-12,14,20-21,28,32H,3-6,9-10H2,1-2H3,(H,35,36)(H,37,38);;/q;2*+1/p-2/t12-,14?,20-,21+;;/m0../s1.
What are the key properties of disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 572.50 g/mol, XLogP of -7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methylamino]pyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 70299103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).