1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone

C25H26N6OS — CID 148917843

IUPAC1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone
SMILESCNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N(C)C)C5)c4)cc3c2)s1
InChIInChI=1S/C25H26N6OS/c1-26-25-29-13-23(33-25)17-4-5-18-12-28-20(9-19(18)8-17)11-22(32)16-6-7-27-24(10-16)31-14-21(15-31)30(2)3/h4-10,12-13,21H,11,14-15H2,1-3H3,(H,26,29)
InChIKeyPJXQVWWPIHXNIG-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.97
Rot. Bonds7

About 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone

1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone (PubChem CID 148917843) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone
PubChem CID148917843
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone
SMILESCNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N(C)C)C5)c4)cc3c2)s1
InChIInChI=1S/C25H26N6OS/c1-26-25-29-13-23(33-25)17-4-5-18-12-28-20(9-19(18)8-17)11-22(32)16-6-7-27-24(10-16)31-14-21(15-31)30(2)3/h4-10,12-13,21H,11,14-15H2,1-3H3,(H,26,29)
InChIKeyPJXQVWWPIHXNIG-UHFFFAOYSA-N
XLogP3.97
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone (CID 148917843) is 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone is CNc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N(C)C)C5)c4)cc3c2)s1.
What is the InChIKey of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone?
The InChIKey is PJXQVWWPIHXNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-26-25-29-13-23(33-25)17-4-5-18-12-28-20(9-19(18)8-17)11-22(32)16-6-7-27-24(10-16)31-14-21(15-31)30(2)3/h4-10,12-13,21H,11,14-15H2,1-3H3,(H,26,29).
What are the key properties of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone?
1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone has a molecular weight of 458.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[2-(methylamino)-1,3-thiazol-5-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 148917843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).