7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C22H25N3O3 — CID 139399434

IUPAC7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)C2CCc1[nH]nc2ccccc12
InChIInChI=1S/C22H25N3O3/c1-3-28-22-13-17-15(12-21(22)27-2)10-11-25(14-26)20(17)9-8-19-16-6-4-5-7-18(16)23-24-19/h4-7,12-14,20H,3,8-11H2,1-2H3,(H,23,24)
InChIKeyURTFJGSMOVGCNF-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.66
Rot. Bonds7

About 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399434) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399434
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)C2CCc1[nH]nc2ccccc12
InChIInChI=1S/C22H25N3O3/c1-3-28-22-13-17-15(12-21(22)27-2)10-11-25(14-26)20(17)9-8-19-16-6-4-5-7-18(16)23-24-19/h4-7,12-14,20H,3,8-11H2,1-2H3,(H,23,24)
InChIKeyURTFJGSMOVGCNF-UHFFFAOYSA-N
XLogP3.66
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid
CID 158959960
(1R)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399500
(1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399509
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
7-ethoxy-1-[(1H-indol-3-ylamino)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384943
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
(1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399585
1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395742
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384937
7-butyl-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395710
7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 155384960

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399434) is 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCOc1cc2c(cc1OC)CCN(C=O)C2CCc1[nH]nc2ccccc12.
What is the InChIKey of 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is URTFJGSMOVGCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-28-22-13-17-15(12-21(22)27-2)10-11-25(14-26)20(17)9-8-19-16-6-4-5-7-18(16)23-24-19/h4-7,12-14,20H,3,8-11H2,1-2H3,(H,23,24).
What are the key properties of 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 379.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).