(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C25H29N3O3 — CID 91905961

IUPAC(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C25H29N3O3/c1-31-21-8-6-18(7-9-21)14-27-16-22-23(17-27)25(30)28(24(22)29)13-12-26-11-10-19-4-2-3-5-20(19)15-26/h2-9,22-23H,10-17H2,1H3/t22-,23+
InChIKeyGUQNRLWKFOMRBK-ZRZAMGCNSA-N
MW419.53 g/mol
LogP2.17
Rot. Bonds6

About (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905961) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905961
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C25H29N3O3/c1-31-21-8-6-18(7-9-21)14-27-16-22-23(17-27)25(30)28(24(22)29)13-12-26-11-10-19-4-2-3-5-20(19)15-26/h2-9,22-23H,10-17H2,1H3/t22-,23+
InChIKeyGUQNRLWKFOMRBK-ZRZAMGCNSA-N
XLogP2.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905961) is (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is GUQNRLWKFOMRBK-ZRZAMGCNSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-31-21-8-6-18(7-9-21)14-27-16-22-23(17-27)25(30)28(24(22)29)13-12-26-11-10-19-4-2-3-5-20(19)15-26/h2-9,22-23H,10-17H2,1H3/t22-,23+.
What are the key properties of (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 419.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).