3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone

C23H25N5O — CID 122196543

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cccc3)ncn2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25N5O/c29-23(28-14-7-18-5-1-2-6-20(18)16-28)19-8-12-27(13-9-19)22-15-21(24-17-25-22)26-10-3-4-11-26/h1-6,10-11,15,17,19H,7-9,12-14,16H2
InChIKeySBJYBAIMQAUWMZ-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.07
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 122196543) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID122196543
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cccc3)ncn2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25N5O/c29-23(28-14-7-18-5-1-2-6-20(18)16-28)19-8-12-27(13-9-19)22-15-21(24-17-25-22)26-10-3-4-11-26/h1-6,10-11,15,17,19H,7-9,12-14,16H2
InChIKeySBJYBAIMQAUWMZ-UHFFFAOYSA-N
XLogP3.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 122196543) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2cc(-n3cccc3)ncn2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is SBJYBAIMQAUWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c29-23(28-14-7-18-5-1-2-6-20(18)16-28)19-8-12-27(13-9-19)22-15-21(24-17-25-22)26-10-3-4-11-26/h1-6,10-11,15,17,19H,7-9,12-14,16H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 387.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 122196543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).