4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine

C28H32N4O2 — CID 87439314

IUPAC4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESc1cnn(-c2ccc(C3=c4ccc(OCCCN5CCOCC5)cc4=C4CCCN4C3)cc2)c1
InChIInChI=1S/C28H32N4O2/c1-4-28-26-20-24(34-17-3-12-30-15-18-33-19-16-30)9-10-25(26)27(21-31(28)13-1)22-5-7-23(8-6-22)32-14-2-11-29-32/h2,5-11,14,20H,1,3-4,12-13,15-19,21H2
InChIKeyLGWYWACSPFYUAV-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.39
Rot. Bonds7

About 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine

4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (PubChem CID 87439314) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
PubChem CID87439314
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESc1cnn(-c2ccc(C3=c4ccc(OCCCN5CCOCC5)cc4=C4CCCN4C3)cc2)c1
InChIInChI=1S/C28H32N4O2/c1-4-28-26-20-24(34-17-3-12-30-15-18-33-19-16-30)9-10-25(26)27(21-31(28)13-1)22-5-7-23(8-6-22)32-14-2-11-29-32/h2,5-11,14,20H,1,3-4,12-13,15-19,21H2
InChIKeyLGWYWACSPFYUAV-UHFFFAOYSA-N
XLogP2.39
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
6-(3-iodophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline
CID 87439574
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-5-(4-pyrazol-1-ylphenyl)-1,3-oxazol-2-amine
CID 122444638
4-[3-(5-methoxy-2-pyrazol-1-ylphenyl)propyl]morpholine
CID 170869588
N-[(3-methoxyphenyl)methyl]-5-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-2-amine
CID 167465527
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
4-[2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]ethyl]morpholine
CID 75435194
4-[2-(4-piperazin-1-ylphenoxy)ethyl]morpholine
CID 43510321
4-[3-(3-iodophenoxy)propyl]morpholine
CID 47520354
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
4-[3-[(6-bromo-3-pyridinyl)oxy]propyl]morpholine
CID 169006400

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The IUPAC name of 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (CID 87439314) is 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The canonical SMILES for 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is c1cnn(-c2ccc(C3=c4ccc(OCCCN5CCOCC5)cc4=C4CCCN4C3)cc2)c1.
What is the InChIKey of 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The InChIKey is LGWYWACSPFYUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-4-28-26-20-24(34-17-3-12-30-15-18-33-19-16-30)9-10-25(26)27(21-31(28)13-1)22-5-7-23(8-6-22)32-14-2-11-29-32/h2,5-11,14,20H,1,3-4,12-13,15-19,21H2.
What are the key properties of 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine has a molecular weight of 456.59 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-(4-pyrazol-1-ylphenyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is sourced from PubChem (CID 87439314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).