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

C19H17N3O — CID 10266971

IUPAC2-hydroxy-5-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(N3CCCC3)cc1C2O
InChIInChI=1S/C19H17N3O/c20-11-13-4-3-5-16-15(13)6-7-18-17(19(16)23)10-14(12-21-18)22-8-1-2-9-22/h3-7,10,12,19,23H,1-2,8-9H2
InChIKeyXMFJUBDJUJKYEG-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.12
Rot. Bonds1

About 2-hydroxy-5-pyrrolidin-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-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (PubChem CID 10266971) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-hydroxy-5-pyrrolidin-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-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID10266971
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name2-hydroxy-5-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(N3CCCC3)cc1C2O
InChIInChI=1S/C19H17N3O/c20-11-13-4-3-5-16-15(13)6-7-18-17(19(16)23)10-14(12-21-18)22-8-1-2-9-22/h3-7,10,12,19,23H,1-2,8-9H2
InChIKeyXMFJUBDJUJKYEG-UHFFFAOYSA-N
XLogP3.12
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-pyrrolidin-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-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 10266971) is 2-hydroxy-5-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is N#Cc1cccc2c1C=Cc1ncc(N3CCCC3)cc1C2O.
What is the InChIKey of 2-hydroxy-5-pyrrolidin-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 XMFJUBDJUJKYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c20-11-13-4-3-5-16-15(13)6-7-18-17(19(16)23)10-14(12-21-18)22-8-1-2-9-22/h3-7,10,12,19,23H,1-2,8-9H2.
What are the key properties of 2-hydroxy-5-pyrrolidin-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-pyrrolidin-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 303.37 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-pyrrolidin-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 10266971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).