2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C27H28N7O4S+ — CID 166494649

IUPAC2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2c3n(c4nc(N5CCC[N+](C)(O)CC5)ccc4c2=O)-c2ccccc2S3=O)cn1
InChIInChI=1S/C27H27N7O4S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(32-10-5-12-34(2,37)13-11-32)31-25(19)33-20-6-3-4-7-21(20)39(38)27(23)33/h3-4,6-9,14-15,37H,5,10-13,16H2,1-2H3/p+1
InChIKeyIAXXZIPCNTZUGO-UHFFFAOYSA-O
MW546.63 g/mol
LogP1.94
Rot. Bonds4

About 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 166494649) has the molecular formula C27H28N7O4S+ and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID166494649
Molecular FormulaC27H28N7O4S+
Molecular Weight546.63 g/mol
Exact Mass546.19
IUPAC Name2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2c3n(c4nc(N5CCC[N+](C)(O)CC5)ccc4c2=O)-c2ccccc2S3=O)cn1
InChIInChI=1S/C27H27N7O4S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(32-10-5-12-34(2,37)13-11-32)31-25(19)33-20-6-3-4-7-21(20)39(38)27(23)33/h3-4,6-9,14-15,37H,5,10-13,16H2,1-2H3/p+1
InChIKeyIAXXZIPCNTZUGO-UHFFFAOYSA-O
XLogP1.94
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 166494649) is 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is Cc1cnc(CNC(=O)c2c3n(c4nc(N5CCC[N+](C)(O)CC5)ccc4c2=O)-c2ccccc2S3=O)cn1.
What is the InChIKey of 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is IAXXZIPCNTZUGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N7O4S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(32-10-5-12-34(2,37)13-11-32)31-25(19)33-20-6-3-4-7-21(20)39(38)27(23)33/h3-4,6-9,14-15,37H,5,10-13,16H2,1-2H3/p+1.
What are the key properties of 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methyl-1,4-diazepan-4-ium-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5,7-dioxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 166494649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).