8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C28H26ClN5O2 — CID 90087206

IUPAC8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nccc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H26ClN5O2/c1-18(32-27-26-22(13-14-30-27)33(17-31-26)24-12-5-6-15-36-24)23-16-19-8-7-11-21(29)25(19)28(35)34(23)20-9-3-2-4-10-20/h2-4,7-11,13-14,16-18,24H,5-6,12,15H2,1H3,(H,30,32)/t18-,24?/m0/s1
InChIKeyBZQOCRNWEJXZGJ-VEXWJQHLSA-N
MW500.00 g/mol
LogP6.26
Rot. Bonds5

About 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 90087206) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID90087206
Molecular FormulaC28H26ClN5O2
Molecular Weight500.00 g/mol
Exact Mass499.18
IUPAC Name8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nccc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H26ClN5O2/c1-18(32-27-26-22(13-14-30-27)33(17-31-26)24-12-5-6-15-36-24)23-16-19-8-7-11-21(29)25(19)28(35)34(23)20-9-3-2-4-10-20/h2-4,7-11,13-14,16-18,24H,5-6,12,15H2,1H3,(H,30,32)/t18-,24?/m0/s1
InChIKeyBZQOCRNWEJXZGJ-VEXWJQHLSA-N
XLogP6.26
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.00
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 90087206) is 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is C[C@H](Nc1nccc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is BZQOCRNWEJXZGJ-VEXWJQHLSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c1-18(32-27-26-22(13-14-30-27)33(17-31-26)24-12-5-6-15-36-24)23-16-19-8-7-11-21(29)25(19)28(35)34(23)20-9-3-2-4-10-20/h2-4,7-11,13-14,16-18,24H,5-6,12,15H2,1H3,(H,30,32)/t18-,24?/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 500.00 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[[1-(oxan-2-yl)imidazo[4,5-c]pyridin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 90087206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).