(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile

C21H24N4O2 — CID 164632574

IUPAC(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
SMILESCN1[C@@H]2CCC[C@H]1c1c(nc(N)c(C#N)c1-c1cccc(OCCO)c1)C2
InChIInChI=1S/C21H24N4O2/c1-25-14-5-3-7-18(25)20-17(11-14)24-21(23)16(12-22)19(20)13-4-2-6-15(10-13)27-9-8-26/h2,4,6,10,14,18,26H,3,5,7-9,11H2,1H3,(H2,23,24)/t14-,18+/m1/s1
InChIKeyJSNJXZMCHXAXME-KDOFPFPSSA-N
MW364.45 g/mol
LogP2.66
Rot. Bonds4

About (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile

(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile (PubChem CID 164632574) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
PubChem CID164632574
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
SMILESCN1[C@@H]2CCC[C@H]1c1c(nc(N)c(C#N)c1-c1cccc(OCCO)c1)C2
InChIInChI=1S/C21H24N4O2/c1-25-14-5-3-7-18(25)20-17(11-14)24-21(23)16(12-22)19(20)13-4-2-6-15(10-13)27-9-8-26/h2,4,6,10,14,18,26H,3,5,7-9,11H2,1H3,(H2,23,24)/t14-,18+/m1/s1
InChIKeyJSNJXZMCHXAXME-KDOFPFPSSA-N
XLogP2.66
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile (CID 164632574) is (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile is CN1[C@@H]2CCC[C@H]1c1c(nc(N)c(C#N)c1-c1cccc(OCCO)c1)C2.
What is the InChIKey of (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is JSNJXZMCHXAXME-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-25-14-5-3-7-18(25)20-17(11-14)24-21(23)16(12-22)19(20)13-4-2-6-15(10-13)27-9-8-26/h2,4,6,10,14,18,26H,3,5,7-9,11H2,1H3,(H2,23,24)/t14-,18+/m1/s1.
What are the key properties of (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile?
(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 164632574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).