(2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

C25H27ClN2O4 — CID 42985875

IUPAC(2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCc1ccc2cc(COC(=O)C(CC(C)C)N3C(=O)C4CC=CCC4C3=O)c(Cl)nc2c1
InChIInChI=1S/C25H27ClN2O4/c1-14(2)10-21(28-23(29)18-6-4-5-7-19(18)24(28)30)25(31)32-13-17-12-16-9-8-15(3)11-20(16)27-22(17)26/h4-5,8-9,11-12,14,18-19,21H,6-7,10,13H2,1-3H3
InChIKeyZCLBHZFUZDSWMJ-UHFFFAOYSA-N
MW454.95 g/mol
LogP4.61
Rot. Bonds6

About (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

(2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (PubChem CID 42985875) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
PubChem CID42985875
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name(2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCc1ccc2cc(COC(=O)C(CC(C)C)N3C(=O)C4CC=CCC4C3=O)c(Cl)nc2c1
InChIInChI=1S/C25H27ClN2O4/c1-14(2)10-21(28-23(29)18-6-4-5-7-19(18)24(28)30)25(31)32-13-17-12-16-9-8-15(3)11-20(16)27-22(17)26/h4-5,8-9,11-12,14,18-19,21H,6-7,10,13H2,1-3H3
InChIKeyZCLBHZFUZDSWMJ-UHFFFAOYSA-N
XLogP4.61
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124736714
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3671253
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 24576701
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 129419343
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
CID 46796627
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3556842
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 24681315
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42965737
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98329510
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98538616
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98273955
(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501037

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (CID 42985875) is (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is Cc1ccc2cc(COC(=O)C(CC(C)C)N3C(=O)C4CC=CCC4C3=O)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The InChIKey is ZCLBHZFUZDSWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-14(2)10-21(28-23(29)18-6-4-5-7-19(18)24(28)30)25(31)32-13-17-12-16-9-8-15(3)11-20(16)27-22(17)26/h4-5,8-9,11-12,14,18-19,21H,6-7,10,13H2,1-3H3.
What are the key properties of (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
(2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate has a molecular weight of 454.95 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylquinolin-3-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 42985875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).