2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde

C16H16ClN3O — CID 135349635

IUPAC2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde
SMILESNc1cc2cc(C3=CCN(CC=O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C16H16ClN3O/c17-15-8-13-10-19-16(18)9-12(13)7-14(15)11-1-3-20(4-2-11)5-6-21/h1,6-10H,2-5H2,(H2,18,19)
InChIKeyCIPBLEZKZHDJEA-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.76
Rot. Bonds3

About 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde

2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde (PubChem CID 135349635) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde
PubChem CID135349635
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde
SMILESNc1cc2cc(C3=CCN(CC=O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C16H16ClN3O/c17-15-8-13-10-19-16(18)9-12(13)7-14(15)11-1-3-20(4-2-11)5-6-21/h1,6-10H,2-5H2,(H2,18,19)
InChIKeyCIPBLEZKZHDJEA-UHFFFAOYSA-N
XLogP2.76
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde (CID 135349635) is 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde is Nc1cc2cc(C3=CCN(CC=O)CC3)c(Cl)cc2cn1.
What is the InChIKey of 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde?
The InChIKey is CIPBLEZKZHDJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-15-8-13-10-19-16(18)9-12(13)7-14(15)11-1-3-20(4-2-11)5-6-21/h1,6-10H,2-5H2,(H2,18,19).
What are the key properties of 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde?
2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde has a molecular weight of 301.78 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]acetaldehyde is sourced from PubChem (CID 135349635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).