ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate

C31H28N6O3S — CID 90682794

IUPACethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3[nH]ccc3c2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C31H28N6O3S/c1-2-40-30(39)23-19-37(18-20-7-9-24-21(17-20)11-12-32-24)29-22(28(23)38)8-10-27(34-29)35-13-15-36(16-14-35)31-33-25-5-3-4-6-26(25)41-31/h3-12,17,19,32H,2,13-16,18H2,1H3
InChIKeyJPOPCLRUUCXMOG-UHFFFAOYSA-N
MW564.67 g/mol
LogP5.04
Rot. Bonds6

About ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 90682794) has the molecular formula C31H28N6O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID90682794
Molecular FormulaC31H28N6O3S
Molecular Weight564.67 g/mol
Exact Mass564.19
IUPAC Nameethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3[nH]ccc3c2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C31H28N6O3S/c1-2-40-30(39)23-19-37(18-20-7-9-24-21(17-20)11-12-32-24)29-22(28(23)38)8-10-27(34-29)35-13-15-36(16-14-35)31-33-25-5-3-4-6-26(25)41-31/h3-12,17,19,32H,2,13-16,18H2,1H3
InChIKeyJPOPCLRUUCXMOG-UHFFFAOYSA-N
XLogP5.04
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate (CID 90682794) is ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccc3[nH]ccc3c2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.
What is the InChIKey of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is JPOPCLRUUCXMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3S/c1-2-40-30(39)23-19-37(18-20-7-9-24-21(17-20)11-12-32-24)29-22(28(23)38)8-10-27(34-29)35-13-15-36(16-14-35)31-33-25-5-3-4-6-26(25)41-31/h3-12,17,19,32H,2,13-16,18H2,1H3.
What are the key properties of ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 564.67 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(1H-indol-5-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 90682794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).