ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate

C23H32IN5O3 — CID 70825404

IUPACethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2CCCN2CC)c2nc(N3CCN(C)CC3)c(I)cc2c1=O
InChIInChI=1S/C23H32IN5O3/c1-4-27-8-6-7-16(27)14-29-15-18(23(31)32-5-2)20(30)17-13-19(24)22(25-21(17)29)28-11-9-26(3)10-12-28/h13,15-16H,4-12,14H2,1-3H3/t16-/m0/s1
InChIKeyONFFOCXRZUAYEG-INIZCTEOSA-N
MW553.45 g/mol
LogP2.41
Rot. Bonds6

About ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 70825404) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID70825404
Molecular FormulaC23H32IN5O3
Molecular Weight553.45 g/mol
Exact Mass553.15
IUPAC Nameethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2CCCN2CC)c2nc(N3CCN(C)CC3)c(I)cc2c1=O
InChIInChI=1S/C23H32IN5O3/c1-4-27-8-6-7-16(27)14-29-15-18(23(31)32-5-2)20(30)17-13-19(24)22(25-21(17)29)28-11-9-26(3)10-12-28/h13,15-16H,4-12,14H2,1-3H3/t16-/m0/s1
InChIKeyONFFOCXRZUAYEG-INIZCTEOSA-N
XLogP2.41
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate (CID 70825404) is ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(C[C@@H]2CCCN2CC)c2nc(N3CCN(C)CC3)c(I)cc2c1=O.
What is the InChIKey of ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is ONFFOCXRZUAYEG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H32IN5O3/c1-4-27-8-6-7-16(27)14-29-15-18(23(31)32-5-2)20(30)17-13-19(24)22(25-21(17)29)28-11-9-26(3)10-12-28/h13,15-16H,4-12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 553.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 70825404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).