6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline

C26H31IN2O — CID 87439574

IUPAC6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline
SMILESIc1cccc(C2=c3ccc(OCCCN4CCCCC4)cc3=C3CCCN3C2)c1
InChIInChI=1S/C26H31IN2O/c27-21-8-4-7-20(17-21)25-19-29-15-5-9-26(29)24-18-22(10-11-23(24)25)30-16-6-14-28-12-2-1-3-13-28/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19H2
InChIKeyQFCGRXZUUCAQAJ-UHFFFAOYSA-N
MW514.45 g/mol
LogP3.96
Rot. Bonds6

About 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline

6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline (PubChem CID 87439574) has the molecular formula C26H31IN2O and a molecular weight of 514.45 g/mol. Its IUPAC name is 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline
PubChem CID87439574
Molecular FormulaC26H31IN2O
Molecular Weight514.45 g/mol
Exact Mass514.15
IUPAC Name6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline
SMILESIc1cccc(C2=c3ccc(OCCCN4CCCCC4)cc3=C3CCCN3C2)c1
InChIInChI=1S/C26H31IN2O/c27-21-8-4-7-20(17-21)25-19-29-15-5-9-26(29)24-18-22(10-11-23(24)25)30-16-6-14-28-12-2-1-3-13-28/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19H2
InChIKeyQFCGRXZUUCAQAJ-UHFFFAOYSA-N
XLogP3.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline
CID 87439588
4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 87439314
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
4-[3-(3-iodophenoxy)propyl]morpholine
CID 47520354
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
1-[3-(4-chloro-3-phenylphenoxy)propyl]pyrrolidine
CID 91053394
[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 18182717
trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide
CID 63678115
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744

Frequently Asked Questions

What is the IUPAC name of 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline (CID 87439574) is 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline is Ic1cccc(C2=c3ccc(OCCCN4CCCCC4)cc3=C3CCCN3C2)c1.
What is the InChIKey of 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline?
The InChIKey is QFCGRXZUUCAQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31IN2O/c27-21-8-4-7-20(17-21)25-19-29-15-5-9-26(29)24-18-22(10-11-23(24)25)30-16-6-14-28-12-2-1-3-13-28/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19H2.
What are the key properties of 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline?
6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 514.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 87439574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).