methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate

C21H25NO4 — CID 21219403

IUPACmethyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCOC(=O)C12CCC(=O)CC1(c1ccccc1)CCN(CC1CC1)C2=O
InChIInChI=1S/C21H25NO4/c1-26-19(25)21-10-9-17(23)13-20(21,16-5-3-2-4-6-16)11-12-22(18(21)24)14-15-7-8-15/h2-6,15H,7-14H2,1H3
InChIKeyHYWNICOMBREKKC-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate

methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate (PubChem CID 21219403) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
PubChem CID21219403
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCOC(=O)C12CCC(=O)CC1(c1ccccc1)CCN(CC1CC1)C2=O
InChIInChI=1S/C21H25NO4/c1-26-19(25)21-10-9-17(23)13-20(21,16-5-3-2-4-6-16)11-12-22(18(21)24)14-15-7-8-15/h2-6,15H,7-14H2,1H3
InChIKeyHYWNICOMBREKKC-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The IUPAC name of methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate (CID 21219403) is methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate.
What is the SMILES notation for methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The canonical SMILES for methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate is COC(=O)C12CCC(=O)CC1(c1ccccc1)CCN(CC1CC1)C2=O.
What is the InChIKey of methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The InChIKey is HYWNICOMBREKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-26-19(25)21-10-9-17(23)13-20(21,16-5-3-2-4-6-16)11-12-22(18(21)24)14-15-7-8-15/h2-6,15H,7-14H2,1H3.
What are the key properties of methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 21219403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).