16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C22H24N4O — CID 71274987

IUPAC16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCC1(CO)CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1
InChIInChI=1S/C22H24N4O/c1-22(14-27)9-11-25(12-10-22)21-16-6-4-5-15(16)17(13-23)20-24-18-7-2-3-8-19(18)26(20)21/h2-3,7-8,27H,4-6,9-12,14H2,1H3
InChIKeyMHJCNKJTOJBMES-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.45
Rot. Bonds2

About 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 71274987) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID71274987
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESCC1(CO)CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1
InChIInChI=1S/C22H24N4O/c1-22(14-27)9-11-25(12-10-22)21-16-6-4-5-15(16)17(13-23)20-24-18-7-2-3-8-19(18)26(20)21/h2-3,7-8,27H,4-6,9-12,14H2,1H3
InChIKeyMHJCNKJTOJBMES-UHFFFAOYSA-N
XLogP3.45
TPSA64.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 71274987) is 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is CC1(CO)CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1.
What is the InChIKey of 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is MHJCNKJTOJBMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-22(14-27)9-11-25(12-10-22)21-16-6-4-5-15(16)17(13-23)20-24-18-7-2-3-8-19(18)26(20)21/h2-3,7-8,27H,4-6,9-12,14H2,1H3.
What are the key properties of 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 71274987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).