(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C22H21ClN2O4 — CID 8846173

IUPAC(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1c(Cl)c(COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc12
InChIInChI=1S/C22H21ClN2O4/c1-12-14-7-5-6-10-17(14)24-18(19(12)23)11-29-22(28)13(2)25-20(26)15-8-3-4-9-16(15)21(25)27/h3-7,10,13,15-16H,8-9,11H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyNZZPLNKNVYSTBD-BPUTZDHNSA-N
MW412.87 g/mol
LogP3.58
Rot. Bonds4

About (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8846173) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8846173
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1c(Cl)c(COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc12
InChIInChI=1S/C22H21ClN2O4/c1-12-14-7-5-6-10-17(14)24-18(19(12)23)11-29-22(28)13(2)25-20(26)15-8-3-4-9-16(15)21(25)27/h3-7,10,13,15-16H,8-9,11H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyNZZPLNKNVYSTBD-BPUTZDHNSA-N
XLogP3.58
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8846173) is (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is Cc1c(Cl)c(COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc12.
What is the InChIKey of (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is NZZPLNKNVYSTBD-BPUTZDHNSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-12-14-7-5-6-10-17(14)24-18(19(12)23)11-29-22(28)13(2)25-20(26)15-8-3-4-9-16(15)21(25)27/h3-7,10,13,15-16H,8-9,11H2,1-2H3/t13-,15-,16-/m0/s1.
What are the key properties of (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 412.87 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8846173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).