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

C29H23N5O2S — CID 71241490

IUPAC8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1cnccc1-c1cccc2cc([C@H](C)Nc3nccc4scnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H23N5O2S/c1-18(33-28-27-25(12-14-31-28)37-17-32-27)23-15-19-7-6-10-22(21-11-13-30-16-24(21)36-2)26(19)29(35)34(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,31,33)/t18-/m0/s1
InChIKeyUMUBLEUKFKEZMU-SFHVURJKSA-N
MW505.60 g/mol
LogP6.24
Rot. Bonds6

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

8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71241490) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID71241490
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1cnccc1-c1cccc2cc([C@H](C)Nc3nccc4scnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H23N5O2S/c1-18(33-28-27-25(12-14-31-28)37-17-32-27)23-15-19-7-6-10-22(21-11-13-30-16-24(21)36-2)26(19)29(35)34(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,31,33)/t18-/m0/s1
InChIKeyUMUBLEUKFKEZMU-SFHVURJKSA-N
XLogP6.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-diethyl-6-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]pyridine-2-carboxamide
CID 71456120
US9656988, Example 121
CID 118114613
US20250026766, Example 31
CID 172224389
[4-[6-Amino-5-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]pyridin-3-yl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 58837299
8-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235925
8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241497
8-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044028
N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide
CID 137462539
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-morpholin-4-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyridine-3-carboxamide
CID 172180257
2-(difluoromethyl)-4-(3-methoxy-4-pyridinyl)-6-(6-oxopyridazin-1-yl)-N-(6-propan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyridine-3-carboxamide
CID 176173810
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(6-oxopyridazin-1-yl)-N-(6-propan-2-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyridine-3-carboxamide
CID 176175757
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-methyl-N-(6-piperazin-1-yl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 176910710

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 71241490) is 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is COc1cnccc1-c1cccc2cc([C@H](C)Nc3nccc4scnc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is UMUBLEUKFKEZMU-SFHVURJKSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-18(33-28-27-25(12-14-31-28)37-17-32-27)23-15-19-7-6-10-22(21-11-13-30-16-24(21)36-2)26(19)29(35)34(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,31,33)/t18-/m0/s1.
What are the key properties of 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 505.60 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71241490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).