[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone

C25H33N5O2 — CID 118191008

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone
SMILESCC1(C)CN(c2ncc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cn2)CCO1
InChIInChI=1S/C25H33N5O2/c1-25(2)18-30(13-14-32-25)24-26-15-21(16-27-24)23(31)28-11-8-22(9-12-28)29-10-7-19-5-3-4-6-20(19)17-29/h3-6,15-16,22H,7-14,17-18H2,1-2H3
InChIKeyIBSICRNAULLOEM-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.75
Rot. Bonds3

About [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone

[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone (PubChem CID 118191008) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone
PubChem CID118191008
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone
SMILESCC1(C)CN(c2ncc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cn2)CCO1
InChIInChI=1S/C25H33N5O2/c1-25(2)18-30(13-14-32-25)24-26-15-21(16-27-24)23(31)28-11-8-22(9-12-28)29-10-7-19-5-3-4-6-20(19)17-29/h3-6,15-16,22H,7-14,17-18H2,1-2H3
InChIKeyIBSICRNAULLOEM-UHFFFAOYSA-N
XLogP2.75
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone (CID 118191008) is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone is CC1(C)CN(c2ncc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cn2)CCO1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone?
The InChIKey is IBSICRNAULLOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-25(2)18-30(13-14-32-25)24-26-15-21(16-27-24)23(31)28-11-8-22(9-12-28)29-10-7-19-5-3-4-6-20(19)17-29/h3-6,15-16,22H,7-14,17-18H2,1-2H3.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone has a molecular weight of 435.57 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 118191008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).