4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol

C21H23N5O3S — CID 71262218

IUPAC4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol
SMILESNC1CN(c2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccncc23)CC1O
InChIInChI=1S/C21H23N5O3S/c22-16-12-26(13-19(16)27)18-9-21(24-17-5-6-23-10-15(17)18)25-7-8-30(28,29)20-4-2-1-3-14(20)11-25/h1-6,9-10,16,19,27H,7-8,11-13,22H2
InChIKeyGZGLCIFREWGDQL-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.93
Rot. Bonds2

About 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol

4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol (PubChem CID 71262218) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol
PubChem CID71262218
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol
SMILESNC1CN(c2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccncc23)CC1O
InChIInChI=1S/C21H23N5O3S/c22-16-12-26(13-19(16)27)18-9-21(24-17-5-6-23-10-15(17)18)25-7-8-30(28,29)20-4-2-1-3-14(20)11-25/h1-6,9-10,16,19,27H,7-8,11-13,22H2
InChIKeyGZGLCIFREWGDQL-UHFFFAOYSA-N
XLogP0.93
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol (CID 71262218) is 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol is NC1CN(c2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccncc23)CC1O.
What is the InChIKey of 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol?
The InChIKey is GZGLCIFREWGDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-16-12-26(13-19(16)27)18-9-21(24-17-5-6-23-10-15(17)18)25-7-8-30(28,29)20-4-2-1-3-14(20)11-25/h1-6,9-10,16,19,27H,7-8,11-13,22H2.
What are the key properties of 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol?
4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol has a molecular weight of 425.51 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 71262218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).