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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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).