8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C20H24N4O2 — CID 112894346

IUPAC8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESc1ccc2c(c1)CCN(c1nccc(N3CCC4(CC3)OCCO4)n1)C2
InChIInChI=1S/C20H24N4O2/c1-2-4-17-15-24(10-6-16(17)3-1)19-21-9-5-18(22-19)23-11-7-20(8-12-23)25-13-14-26-20/h1-5,9H,6-8,10-15H2
InChIKeyCDDKQXGUVCYXBD-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.38
Rot. Bonds2

About 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 112894346) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID112894346
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESc1ccc2c(c1)CCN(c1nccc(N3CCC4(CC3)OCCO4)n1)C2
InChIInChI=1S/C20H24N4O2/c1-2-4-17-15-24(10-6-16(17)3-1)19-21-9-5-18(22-19)23-11-7-20(8-12-23)25-13-14-26-20/h1-5,9H,6-8,10-15H2
InChIKeyCDDKQXGUVCYXBD-UHFFFAOYSA-N
XLogP2.38
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]morpholine
CID 112886562
2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112894219
8-[2-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112897459
2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 31535193
N-tert-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine
CID 112897374
8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 51077690
2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 66493824
2-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112894230
8-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112862654
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-methoxyphenyl)pyrimidin-2-amine
CID 112897424
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-amine
CID 116796836
8-[6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112922838

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 112894346) is 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane is c1ccc2c(c1)CCN(c1nccc(N3CCC4(CC3)OCCO4)n1)C2.
What is the InChIKey of 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is CDDKQXGUVCYXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-2-4-17-15-24(10-6-16(17)3-1)19-21-9-5-18(22-19)23-11-7-20(8-12-23)25-13-14-26-20/h1-5,9H,6-8,10-15H2.
What are the key properties of 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 352.44 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 112894346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).