(4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one

C26H18Cl2N4O2 — CID 59846922

IUPAC(4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc4ccnc(N)c4c3)C2)ccc1Cl
InChIInChI=1S/C26H18Cl2N4O2/c1-30-22-4-2-3-21(28)25(22)34-23-11-16(6-8-20(23)27)17-12-24(33)32(14-17)18-7-5-15-9-10-31-26(29)19(15)13-18/h2-11,13,17H,12,14H2,(H2,29,31)/t17-/m0/s1
InChIKeyHKZVSNQVSMTSGK-KRWDZBQOSA-N
MW489.36 g/mol
LogP6.99
Rot. Bonds4

About (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one

(4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one (PubChem CID 59846922) has the molecular formula C26H18Cl2N4O2 and a molecular weight of 489.36 g/mol. Its IUPAC name is (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one
PubChem CID59846922
Molecular FormulaC26H18Cl2N4O2
Molecular Weight489.36 g/mol
Exact Mass488.08
IUPAC Name(4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc4ccnc(N)c4c3)C2)ccc1Cl
InChIInChI=1S/C26H18Cl2N4O2/c1-30-22-4-2-3-21(28)25(22)34-23-11-16(6-8-20(23)27)17-12-24(33)32(14-17)18-7-5-15-9-10-31-26(29)19(15)13-18/h2-11,13,17H,12,14H2,(H2,29,31)/t17-/m0/s1
InChIKeyHKZVSNQVSMTSGK-KRWDZBQOSA-N
XLogP6.99
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile
CID 59846930
5-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide
CID 59846918
2-[5-[(3R)-1-[4-amino-2-(hydroxymethyl)quinazolin-6-yl]-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-chlorobenzonitrile
CID 71052295
3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile
CID 68954061
(4R)-1-[3-(1-aminoethenyl)phenyl]-4-[4-chloro-3-(2-chlorophenoxy)phenyl]pyrrolidin-2-one
CID 89146166
4-amino-6-[(4R)-4-[4-chloro-3-(2-cyano-6-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]-N,N-dimethylquinazoline-2-carboxamide
CID 71052316
3-amino-N-(3-amino-3-oxopropyl)-5-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]indazole-1-carboxamide;2-amino-4-[(4R)-4-[4-bromo-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;2-amino-4-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]benzamide;2-[5-[(3R)-1-(4-aminoquinazolin-6-yl)-5-oxopyrrolidin-3-yl]-2-chlorophenoxy]-3-fluorobenzonitrile;5-[(4R)-4-[3-(2-chloro-6-isocyanophenoxy)-4-ethynylphenyl]-2-oxopyrrolidin-1-yl]-2-(methanesulfonamido)benzamide
CID 162191393
4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyanophenoxy)phenyl]-2-methylidenepyrrolidin-1-yl]benzenesulfonamide
CID 89203938
2-[2-chloro-5-[(3R)-1-(3-ethenylphenyl)-5-oxopyrrolidin-3-yl]phenoxy]-4,6-difluorobenzonitrile
CID 89146140
1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 11742216
(4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one
CID 89146173
4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 90976243

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one (CID 59846922) is (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one is [C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc4ccnc(N)c4c3)C2)ccc1Cl.
What is the InChIKey of (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one?
The InChIKey is HKZVSNQVSMTSGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H18Cl2N4O2/c1-30-22-4-2-3-21(28)25(22)34-23-11-16(6-8-20(23)27)17-12-24(33)32(14-17)18-7-5-15-9-10-31-26(29)19(15)13-18/h2-11,13,17H,12,14H2,(H2,29,31)/t17-/m0/s1.
What are the key properties of (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one?
(4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one has a molecular weight of 489.36 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(1-aminoisoquinolin-7-yl)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 59846922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).