2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline

C52H59BrN6O4 — CID 161041409

IUPAC2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline
SMILESNCCCN1CCc2ccccc2C1.O=C1c2ccccc2C(=O)N1CCCBr.O=C1c2ccccc2C(=O)N1CCCN1CCc2ccccc2C1.c1ccc2c(c1)CCNC2
InChIInChI=1S/C20H20N2O2.C12H18N2.C11H10BrNO2.C9H11N/c23-19-17-8-3-4-9-18(17)20(24)22(19)12-5-11-21-13-10-15-6-1-2-7-16(15)14-21;13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14;12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15;1-2-4-9-7-10-6-5-8(9)3-1/h1-4,6-9H,5,10-14H2;1-2,4-5H,3,6-10,13H2;1-2,4-5H,3,6-7H2;1-4,10H,5-7H2
InChIKeyUAXVRCXYFVBRMZ-UHFFFAOYSA-N
MW911.99 g/mol
LogP7.52
Rot. Bonds10

About 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline

2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline (PubChem CID 161041409) has the molecular formula C52H59BrN6O4 and a molecular weight of 911.99 g/mol. Its IUPAC name is 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline
PubChem CID161041409
Molecular FormulaC52H59BrN6O4
Molecular Weight911.99 g/mol
Exact Mass910.38
IUPAC Name2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline
SMILESNCCCN1CCc2ccccc2C1.O=C1c2ccccc2C(=O)N1CCCBr.O=C1c2ccccc2C(=O)N1CCCN1CCc2ccccc2C1.c1ccc2c(c1)CCNC2
InChIInChI=1S/C20H20N2O2.C12H18N2.C11H10BrNO2.C9H11N/c23-19-17-8-3-4-9-18(17)20(24)22(19)12-5-11-21-13-10-15-6-1-2-7-16(15)14-21;13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14;12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15;1-2-4-9-7-10-6-5-8(9)3-1/h1-4,6-9H,5,10-14H2;1-2,4-5H,3,6-10,13H2;1-2,4-5H,3,6-7H2;1-4,10H,5-7H2
InChIKeyUAXVRCXYFVBRMZ-UHFFFAOYSA-N
XLogP7.52
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.99
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
CID 162054424
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10831039
3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 105343804
2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 3435846
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline (CID 161041409) is 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline is NCCCN1CCc2ccccc2C1.O=C1c2ccccc2C(=O)N1CCCBr.O=C1c2ccccc2C(=O)N1CCCN1CCc2ccccc2C1.c1ccc2c(c1)CCNC2.
What is the InChIKey of 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UAXVRCXYFVBRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.C12H18N2.C11H10BrNO2.C9H11N/c23-19-17-8-3-4-9-18(17)20(24)22(19)12-5-11-21-13-10-15-6-1-2-7-16(15)14-21;13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14;12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15;1-2-4-9-7-10-6-5-8(9)3-1/h1-4,6-9H,5,10-14H2;1-2,4-5H,3,6-10,13H2;1-2,4-5H,3,6-7H2;1-4,10H,5-7H2.
What are the key properties of 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline?
2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 911.99 g/mol, XLogP of 7.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 161041409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).