10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride

C16H24ClN3O — CID 120905032

IUPAC10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride
SMILESCC1(CN2CCN3CCOc4cccc2c43)CCNC1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-16(5-6-17-11-16)12-19-8-7-18-9-10-20-14-4-2-3-13(19)15(14)18;/h2-4,17H,5-12H2,1H3;1H
InChIKeyIQRWKZKVSNCXKK-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.13
Rot. Bonds2

About 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride

10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride (PubChem CID 120905032) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride.

Molecular Properties

Compound Name10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride
PubChem CID120905032
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride
SMILESCC1(CN2CCN3CCOc4cccc2c43)CCNC1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-16(5-6-17-11-16)12-19-8-7-18-9-10-20-14-4-2-3-13(19)15(14)18;/h2-4,17H,5-12H2,1H3;1H
InChIKeyIQRWKZKVSNCXKK-UHFFFAOYSA-N
XLogP2.13
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride?
The IUPAC name of 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride (CID 120905032) is 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride.
What is the SMILES notation for 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride?
The canonical SMILES for 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride is CC1(CN2CCN3CCOc4cccc2c43)CCNC1.Cl.
What is the InChIKey of 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride?
The InChIKey is IQRWKZKVSNCXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.ClH/c1-16(5-6-17-11-16)12-19-8-7-18-9-10-20-14-4-2-3-13(19)15(14)18;/h2-4,17H,5-12H2,1H3;1H.
What are the key properties of 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride?
10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-methylpyrrolidin-3-yl)methyl]-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrochloride is sourced from PubChem (CID 120905032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).