8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C30H21N5O2S — CID 71241484

IUPAC8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cnc4ccoc4c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H21N5O2S/c1-18(34-29-28-26(10-12-31-29)38-17-33-28)24-14-19-6-5-9-22(20-15-25-23(32-16-20)11-13-37-25)27(19)30(36)35(24)21-7-3-2-4-8-21/h2-18H,1H3,(H,31,34)/t18-/m0/s1
InChIKeyDMSLIMLMALKLNC-SFHVURJKSA-N
MW515.60 g/mol
LogP6.98
Rot. Bonds5

About 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71241484) has the molecular formula C30H21N5O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID71241484
Molecular FormulaC30H21N5O2S
Molecular Weight515.60 g/mol
Exact Mass515.14
IUPAC Name8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cnc4ccoc4c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H21N5O2S/c1-18(34-29-28-26(10-12-31-29)38-17-33-28)24-14-19-6-5-9-22(20-15-25-23(32-16-20)11-13-37-25)27(19)30(36)35(24)21-7-3-2-4-8-21/h2-18H,1H3,(H,31,34)/t18-/m0/s1
InChIKeyDMSLIMLMALKLNC-SFHVURJKSA-N
XLogP6.98
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 71241484) is 8-furo[3,2-b]pyridin-6-yl-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-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cnc4ccoc4c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is DMSLIMLMALKLNC-SFHVURJKSA-N. The full InChI is InChI=1S/C30H21N5O2S/c1-18(34-29-28-26(10-12-31-29)38-17-33-28)24-14-19-6-5-9-22(20-15-25-23(32-16-20)11-13-37-25)27(19)30(36)35(24)21-7-3-2-4-8-21/h2-18H,1H3,(H,31,34)/t18-/m0/s1.
What are the key properties of 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 515.60 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-furo[3,2-b]pyridin-6-yl-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71241484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).