(2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde

C27H36N4O3 — CID 155102320

IUPAC(2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN([C@H](C=O)c1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C27H36N4O3/c1-28-11-13-30(14-12-28)25-7-8-27(33-2)23-9-10-31(19-24(23)25)26(20-32)21-3-5-22(6-4-21)29-15-17-34-18-16-29/h3-8,20,26H,9-19H2,1-2H3/t26-/m1/s1
InChIKeyYIIYQBXRXKOZPP-AREMUKBSSA-N
MW464.61 g/mol
LogP2.58
Rot. Bonds6

About (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde

(2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde (PubChem CID 155102320) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde
PubChem CID155102320
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN([C@H](C=O)c1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C27H36N4O3/c1-28-11-13-30(14-12-28)25-7-8-27(33-2)23-9-10-31(19-24(23)25)26(20-32)21-3-5-22(6-4-21)29-15-17-34-18-16-29/h3-8,20,26H,9-19H2,1-2H3/t26-/m1/s1
InChIKeyYIIYQBXRXKOZPP-AREMUKBSSA-N
XLogP2.58
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-5-methoxy-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
CID 54462702
2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
CID 87854614
2-(4-aminophenyl)-1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;azane
CID 69447447
N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58794091
3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydrobenzo[e]indole
CID 141072209
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87580342
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone
CID 69443947
N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
CID 58794124
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,5-dione
CID 53358105
1-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-morpholin-4-ylphenyl)hydrazine
CID 123306233
(2,5-dimethoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 23913459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde?
The IUPAC name of (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde (CID 155102320) is (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde.
What is the SMILES notation for (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde?
The canonical SMILES for (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde is COc1ccc(N2CCN(C)CC2)c2c1CCN([C@H](C=O)c1ccc(N3CCOCC3)cc1)C2.
What is the InChIKey of (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde?
The InChIKey is YIIYQBXRXKOZPP-AREMUKBSSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-28-11-13-30(14-12-28)25-7-8-27(33-2)23-9-10-31(19-24(23)25)26(20-32)21-3-5-22(6-4-21)29-15-17-34-18-16-29/h3-8,20,26H,9-19H2,1-2H3/t26-/m1/s1.
What are the key properties of (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde?
(2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde has a molecular weight of 464.61 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-morpholin-4-ylphenyl)acetaldehyde is sourced from PubChem (CID 155102320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).