2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione

C25H29N3O3 — CID 11327592

IUPAC2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)N1CCN(CCCCN3C(=O)c4ccccc4C3=O)C[C@H]1CC2
InChIInChI=1S/C25H29N3O3/c1-31-20-11-9-18-8-10-19-17-26(14-15-27(19)23(18)16-20)12-4-5-13-28-24(29)21-6-2-3-7-22(21)25(28)30/h2-3,6-7,9,11,16,19H,4-5,8,10,12-15,17H2,1H3/t19-/m1/s1
InChIKeyZIAKSYZKSBGFMN-LJQANCHMSA-N
MW419.53 g/mol
LogP3.21
Rot. Bonds6

About 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione

2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione (PubChem CID 11327592) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione
PubChem CID11327592
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)N1CCN(CCCCN3C(=O)c4ccccc4C3=O)C[C@H]1CC2
InChIInChI=1S/C25H29N3O3/c1-31-20-11-9-18-8-10-19-17-26(14-15-27(19)23(18)16-20)12-4-5-13-28-24(29)21-6-2-3-7-22(21)25(28)30/h2-3,6-7,9,11,16,19H,4-5,8,10,12-15,17H2,1H3/t19-/m1/s1
InChIKeyZIAKSYZKSBGFMN-LJQANCHMSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(4aS)-10-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione
CID 11475631
2-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]isoindole-1,3-dione
CID 139703019
N-[4-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11201601
2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67551931
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-[4-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
CID 67707255
N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11464115
4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butan-2-ol
CID 21116508
(4aS)-9-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 11148681
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione (CID 11327592) is 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione is COc1ccc2c(c1)N1CCN(CCCCN3C(=O)c4ccccc4C3=O)C[C@H]1CC2.
What is the InChIKey of 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione?
The InChIKey is ZIAKSYZKSBGFMN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-31-20-11-9-18-8-10-19-17-26(14-15-27(19)23(18)16-20)12-4-5-13-28-24(29)21-6-2-3-7-22(21)25(28)30/h2-3,6-7,9,11,16,19H,4-5,8,10,12-15,17H2,1H3/t19-/m1/s1.
What are the key properties of 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione?
2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione has a molecular weight of 419.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aR)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 11327592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).