[7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate

C18H19N5O5S — CID 66867317

IUPAC[7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate
SMILESCN[C@H]1CN(c2ccc3c(=O)c(OC(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC
InChIInChI=1S/C18H19N5O5S/c1-19-11-7-22(8-12(11)27-2)14-4-3-10-15(24)13(28-18(25)26)9-23(16(10)21-14)17-20-5-6-29-17/h3-6,9,11-12,19H,7-8H2,1-2H3,(H,25,26)/t11-,12-/m0/s1
InChIKeyHUMUKJDTLUQDFO-RYUDHWBXSA-N
MW417.45 g/mol
LogP1.32
Rot. Bonds5

About [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate

[7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate (PubChem CID 66867317) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate
PubChem CID66867317
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Name[7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate
SMILESCN[C@H]1CN(c2ccc3c(=O)c(OC(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC
InChIInChI=1S/C18H19N5O5S/c1-19-11-7-22(8-12(11)27-2)14-4-3-10-15(24)13(28-18(25)26)9-23(16(10)21-14)17-20-5-6-29-17/h3-6,9,11-12,19H,7-8H2,1-2H3,(H,25,26)/t11-,12-/m0/s1
InChIKeyHUMUKJDTLUQDFO-RYUDHWBXSA-N
XLogP1.32
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate?
The IUPAC name of [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate (CID 66867317) is [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate is CN[C@H]1CN(c2ccc3c(=O)c(OC(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC.
What is the InChIKey of [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate?
The InChIKey is HUMUKJDTLUQDFO-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-19-11-7-22(8-12(11)27-2)14-4-3-10-15(24)13(28-18(25)26)9-23(16(10)21-14)17-20-5-6-29-17/h3-6,9,11-12,19H,7-8H2,1-2H3,(H,25,26)/t11-,12-/m0/s1.
What are the key properties of [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate?
[7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate has a molecular weight of 417.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 66867317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).