2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde

C31H24N4O3S — CID 89397762

IUPAC2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C=O
InChIInChI=1S/C31H24N4O3S/c1-19(34-30-29-27(13-14-32-30)39-18-33-29)25-15-21-7-6-10-24(20-11-12-22(17-36)26(16-20)38-2)28(21)31(37)35(25)23-8-4-3-5-9-23/h3-19H,1-2H3,(H,32,34)/t19-/m0/s1
InChIKeySGVADMOGBKZODH-IBGZPJMESA-N
MW532.63 g/mol
LogP6.66
Rot. Bonds7

About 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde

2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde (PubChem CID 89397762) has the molecular formula C31H24N4O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde.

Molecular Properties

Compound Name2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde
PubChem CID89397762
Molecular FormulaC31H24N4O3S
Molecular Weight532.63 g/mol
Exact Mass532.16
IUPAC Name2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C=O
InChIInChI=1S/C31H24N4O3S/c1-19(34-30-29-27(13-14-32-30)39-18-33-29)25-15-21-7-6-10-24(20-11-12-22(17-36)26(16-20)38-2)28(21)31(37)35(25)23-8-4-3-5-9-23/h3-19H,1-2H3,(H,32,34)/t19-/m0/s1
InChIKeySGVADMOGBKZODH-IBGZPJMESA-N
XLogP6.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde?
The IUPAC name of 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde (CID 89397762) is 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde.
What is the SMILES notation for 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde?
The canonical SMILES for 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde is COc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C=O.
What is the InChIKey of 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde?
The InChIKey is SGVADMOGBKZODH-IBGZPJMESA-N. The full InChI is InChI=1S/C31H24N4O3S/c1-19(34-30-29-27(13-14-32-30)39-18-33-29)25-15-21-7-6-10-24(20-11-12-22(17-36)26(16-20)38-2)28(21)31(37)35(25)23-8-4-3-5-9-23/h3-19H,1-2H3,(H,32,34)/t19-/m0/s1.
What are the key properties of 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde?
2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde has a molecular weight of 532.63 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzaldehyde is sourced from PubChem (CID 89397762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).