[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone

C24H29N5O3 — CID 154679427

IUPAC[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N2CC3(COC3)C2)nc1)N1CCC(N2Cc3ccccc3C(O)C2)CC1
InChIInChI=1S/C24H29N5O3/c30-21-12-28(11-17-3-1-2-4-20(17)21)19-5-7-27(8-6-19)22(31)18-9-25-23(26-10-18)29-13-24(14-29)15-32-16-24/h1-4,9-10,19,21,30H,5-8,11-16H2
InChIKeyOPPWVLBTLCNUHR-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.47
Rot. Bonds3

About [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone

[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone (PubChem CID 154679427) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone
PubChem CID154679427
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N2CC3(COC3)C2)nc1)N1CCC(N2Cc3ccccc3C(O)C2)CC1
InChIInChI=1S/C24H29N5O3/c30-21-12-28(11-17-3-1-2-4-20(17)21)19-5-7-27(8-6-19)22(31)18-9-25-23(26-10-18)29-13-24(14-29)15-32-16-24/h1-4,9-10,19,21,30H,5-8,11-16H2
InChIKeyOPPWVLBTLCNUHR-UHFFFAOYSA-N
XLogP1.47
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone (CID 154679427) is [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone is O=C(c1cnc(N2CC3(COC3)C2)nc1)N1CCC(N2Cc3ccccc3C(O)C2)CC1.
What is the InChIKey of [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone?
The InChIKey is OPPWVLBTLCNUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c30-21-12-28(11-17-3-1-2-4-20(17)21)19-5-7-27(8-6-19)22(31)18-9-25-23(26-10-18)29-13-24(14-29)15-32-16-24/h1-4,9-10,19,21,30H,5-8,11-16H2.
What are the key properties of [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone?
[4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone has a molecular weight of 435.53 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 154679427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).