2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

C21H21N3O — CID 10088094

IUPAC2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESCC1CCN(c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)CC1
InChIInChI=1S/C21H21N3O/c1-14-7-9-24(10-8-14)16-11-19-20(23-13-16)6-5-17-15(12-22)3-2-4-18(17)21(19)25/h2-6,11,13-14,21,25H,7-10H2,1H3
InChIKeyRLMQLUSMDSGKOL-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.76
Rot. Bonds1

About 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (PubChem CID 10088094) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID10088094
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESCC1CCN(c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)CC1
InChIInChI=1S/C21H21N3O/c1-14-7-9-24(10-8-14)16-11-19-20(23-13-16)6-5-17-15(12-22)3-2-4-18(17)21(19)25/h2-6,11,13-14,21,25H,7-10H2,1H3
InChIKeyRLMQLUSMDSGKOL-UHFFFAOYSA-N
XLogP3.76
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The IUPAC name of 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 10088094) is 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.
What is the SMILES notation for 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The canonical SMILES for 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is CC1CCN(c2cnc3c(c2)C(O)c2cccc(C#N)c2C=C3)CC1.
What is the InChIKey of 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The InChIKey is RLMQLUSMDSGKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-7-9-24(10-8-14)16-11-19-20(23-13-16)6-5-17-15(12-22)3-2-4-18(17)21(19)25/h2-6,11,13-14,21,25H,7-10H2,1H3.
What are the key properties of 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(4-methylpiperidin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is sourced from PubChem (CID 10088094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).