(1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline

C22H25NO — CID 155963371

IUPAC(1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline
SMILESc1ccc([C@H]2c3ccccc3CCN2CC2CC23CCOC3)cc1
InChIInChI=1S/C22H25NO/c1-2-7-18(8-3-1)21-20-9-5-4-6-17(20)10-12-23(21)15-19-14-22(19)11-13-24-16-22/h1-9,19,21H,10-16H2/t19?,21-,22?/m0/s1
InChIKeyDKDDAOHDTLAOGI-IRQNMHNUSA-N
MW319.45 g/mol
LogP4.06
Rot. Bonds3

About (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline

(1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 155963371) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID155963371
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name(1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline
SMILESc1ccc([C@H]2c3ccccc3CCN2CC2CC23CCOC3)cc1
InChIInChI=1S/C22H25NO/c1-2-7-18(8-3-1)21-20-9-5-4-6-17(20)10-12-23(21)15-19-14-22(19)11-13-24-16-22/h1-9,19,21H,10-16H2/t19?,21-,22?/m0/s1
InChIKeyDKDDAOHDTLAOGI-IRQNMHNUSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline (CID 155963371) is (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline is c1ccc([C@H]2c3ccccc3CCN2CC2CC23CCOC3)cc1.
What is the InChIKey of (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DKDDAOHDTLAOGI-IRQNMHNUSA-N. The full InChI is InChI=1S/C22H25NO/c1-2-7-18(8-3-1)21-20-9-5-4-6-17(20)10-12-23(21)15-19-14-22(19)11-13-24-16-22/h1-9,19,21H,10-16H2/t19?,21-,22?/m0/s1.
What are the key properties of (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline?
(1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 319.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(5-oxaspiro[2.4]heptan-2-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155963371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).