6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde

C21H24ClN3O2 — CID 139384085

IUPAC6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde
SMILESO=CN1CCc2ccc(OCCCCN3CCc4cc(Cl)ccc4C3)nc21
InChIInChI=1S/C21H24ClN3O2/c22-19-5-3-18-14-24(10-7-17(18)13-19)9-1-2-12-27-20-6-4-16-8-11-25(15-26)21(16)23-20/h3-6,13,15H,1-2,7-12,14H2
InChIKeyRBYJCBFEWNMPPQ-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.47
Rot. Bonds7

About 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde

6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde (PubChem CID 139384085) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde
PubChem CID139384085
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde
SMILESO=CN1CCc2ccc(OCCCCN3CCc4cc(Cl)ccc4C3)nc21
InChIInChI=1S/C21H24ClN3O2/c22-19-5-3-18-14-24(10-7-17(18)13-19)9-1-2-12-27-20-6-4-16-8-11-25(15-26)21(16)23-20/h3-6,13,15H,1-2,7-12,14H2
InChIKeyRBYJCBFEWNMPPQ-UHFFFAOYSA-N
XLogP3.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde?
The IUPAC name of 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde (CID 139384085) is 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde.
What is the SMILES notation for 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde?
The canonical SMILES for 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde is O=CN1CCc2ccc(OCCCCN3CCc4cc(Cl)ccc4C3)nc21.
What is the InChIKey of 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde?
The InChIKey is RBYJCBFEWNMPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-19-5-3-18-14-24(10-7-17(18)13-19)9-1-2-12-27-20-6-4-16-8-11-25(15-26)21(16)23-20/h3-6,13,15H,1-2,7-12,14H2.
What are the key properties of 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde?
6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde has a molecular weight of 385.90 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbaldehyde is sourced from PubChem (CID 139384085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).