ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate

C26H24ClN5O5 — CID 142740107

IUPACethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1nccc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H24ClN5O5/c1-3-37-22(33)15-29-25-24(32(35)36)20(12-13-28-25)30-16(2)21-14-17-8-7-11-19(27)23(17)26(34)31(21)18-9-5-4-6-10-18/h4-14,16H,3,15H2,1-2H3,(H2,28,29,30)/t16-/m0/s1
InChIKeyXZTGEVHNDMHOAW-INIZCTEOSA-N
MW521.96 g/mol
LogP5.10
Rot. Bonds9

About ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate

ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate (PubChem CID 142740107) has the molecular formula C26H24ClN5O5 and a molecular weight of 521.96 g/mol. Its IUPAC name is ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate
PubChem CID142740107
Molecular FormulaC26H24ClN5O5
Molecular Weight521.96 g/mol
Exact Mass521.15
IUPAC Nameethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1nccc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H24ClN5O5/c1-3-37-22(33)15-29-25-24(32(35)36)20(12-13-28-25)30-16(2)21-14-17-8-7-11-19(27)23(17)26(34)31(21)18-9-5-4-6-10-18/h4-14,16H,3,15H2,1-2H3,(H2,28,29,30)/t16-/m0/s1
InChIKeyXZTGEVHNDMHOAW-INIZCTEOSA-N
XLogP5.10
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate (CID 142740107) is ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate is CCOC(=O)CNc1nccc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate?
The InChIKey is XZTGEVHNDMHOAW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24ClN5O5/c1-3-37-22(33)15-29-25-24(32(35)36)20(12-13-28-25)30-16(2)21-14-17-8-7-11-19(27)23(17)26(34)31(21)18-9-5-4-6-10-18/h4-14,16H,3,15H2,1-2H3,(H2,28,29,30)/t16-/m0/s1.
What are the key properties of ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate?
ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate has a molecular weight of 521.96 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate is sourced from PubChem (CID 142740107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).