(1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C22H27N3O3 — CID 139399585

IUPAC(1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILES[H]/N=C(\CC[C@H]1c2cc(OCC)c(OC)cc2CCN1C=O)c1ccccc1N
InChIInChI=1S/C22H27N3O3/c1-3-28-22-13-17-15(12-21(22)27-2)10-11-25(14-26)20(17)9-8-19(24)16-6-4-5-7-18(16)23/h4-7,12-14,20,24H,3,8-11,23H2,1-2H3/b24-19+/t20-/m0/s1
InChIKeyCGIHDJYDLASASC-UNJZAIIMSA-N
MW381.48 g/mol
LogP3.58
Rot. Bonds8

About (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399585) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399585
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILES[H]/N=C(\CC[C@H]1c2cc(OCC)c(OC)cc2CCN1C=O)c1ccccc1N
InChIInChI=1S/C22H27N3O3/c1-3-28-22-13-17-15(12-21(22)27-2)10-11-25(14-26)20(17)9-8-19(24)16-6-4-5-7-18(16)23/h4-7,12-14,20,24H,3,8-11,23H2,1-2H3/b24-19+/t20-/m0/s1
InChIKeyCGIHDJYDLASASC-UNJZAIIMSA-N
XLogP3.58
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395742
(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
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399434
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
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)-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-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 155384960
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384937

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399585) is (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is [H]/N=C(\CC[C@H]1c2cc(OCC)c(OC)cc2CCN1C=O)c1ccccc1N.
What is the InChIKey of (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is CGIHDJYDLASASC-UNJZAIIMSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-28-22-13-17-15(12-21(22)27-2)10-11-25(14-26)20(17)9-8-19(24)16-6-4-5-7-18(16)23/h4-7,12-14,20,24H,3,8-11,23H2,1-2H3/b24-19+/t20-/m0/s1.
What are the key properties of (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 381.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2-aminophenyl)-3-iminopropyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).