4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one

C23H24N4O4 — CID 135883203

IUPAC4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one
SMILESCCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12
InChIInChI=1S/C23H24N4O4/c1-2-25-13-7-8-16(25)14-24-15-19-17-9-3-4-10-18(17)22(28)26(23(19)29)20-11-5-6-12-21(20)27(30)31/h3-6,9-12,15-16,29H,2,7-8,13-14H2,1H3/b24-15+/t16-/m1/s1
InChIKeyIXMNXUUXCWBAKG-DTVDJLOLSA-N
MW420.47 g/mol
LogP3.51
Rot. Bonds6

About 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one

4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one (PubChem CID 135883203) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one
PubChem CID135883203
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one
SMILESCCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12
InChIInChI=1S/C23H24N4O4/c1-2-25-13-7-8-16(25)14-24-15-19-17-9-3-4-10-18(17)22(28)26(23(19)29)20-11-5-6-12-21(20)27(30)31/h3-6,9-12,15-16,29H,2,7-8,13-14H2,1H3/b24-15+/t16-/m1/s1
InChIKeyIXMNXUUXCWBAKG-DTVDJLOLSA-N
XLogP3.51
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one?
The IUPAC name of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one (CID 135883203) is 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one?
The canonical SMILES for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one is CCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2ccccc2[N+](=O)[O-])c(=O)c2ccccc12.
What is the InChIKey of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one?
The InChIKey is IXMNXUUXCWBAKG-DTVDJLOLSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-2-25-13-7-8-16(25)14-24-15-19-17-9-3-4-10-18(17)22(28)26(23(19)29)20-11-5-6-12-21(20)27(30)31/h3-6,9-12,15-16,29H,2,7-8,13-14H2,1H3/b24-15+/t16-/m1/s1.
What are the key properties of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one?
4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one has a molecular weight of 420.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one is sourced from PubChem (CID 135883203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).