N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride

C19H28Cl2N4O2 — CID 154923519

IUPACN-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride
SMILESCN(Cc1cc(-c2ccncc2)no1)C1CCOC2(CCNCC2)C1.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-23(16-4-11-24-19(13-16)5-9-21-10-6-19)14-17-12-18(22-25-17)15-2-7-20-8-3-15;;/h2-3,7-8,12,16,21H,4-6,9-11,13-14H2,1H3;2*1H
InChIKeyQQCWXYKMSVHVED-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.31
Rot. Bonds4

About N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride

N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride (PubChem CID 154923519) has the molecular formula C19H28Cl2N4O2 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride
PubChem CID154923519
Molecular FormulaC19H28Cl2N4O2
Molecular Weight415.37 g/mol
Exact Mass414.16
IUPAC NameN-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride
SMILESCN(Cc1cc(-c2ccncc2)no1)C1CCOC2(CCNCC2)C1.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-23(16-4-11-24-19(13-16)5-9-21-10-6-19)14-17-12-18(22-25-17)15-2-7-20-8-3-15;;/h2-3,7-8,12,16,21H,4-6,9-11,13-14H2,1H3;2*1H
InChIKeyQQCWXYKMSVHVED-UHFFFAOYSA-N
XLogP3.31
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride?
The IUPAC name of N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride (CID 154923519) is N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride.
What is the SMILES notation for N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride?
The canonical SMILES for N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride is CN(Cc1cc(-c2ccncc2)no1)C1CCOC2(CCNCC2)C1.Cl.Cl.
What is the InChIKey of N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride?
The InChIKey is QQCWXYKMSVHVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.2ClH/c1-23(16-4-11-24-19(13-16)5-9-21-10-6-19)14-17-12-18(22-25-17)15-2-7-20-8-3-15;;/h2-3,7-8,12,16,21H,4-6,9-11,13-14H2,1H3;2*1H.
What are the key properties of N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride?
N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride has a molecular weight of 415.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine;dihydrochloride is sourced from PubChem (CID 154923519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).