13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C17H18N6O — CID 58365065

IUPAC13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESCNC[C@@H]1CN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CCO1
InChIInChI=1S/C17H18N6O/c1-19-8-12-10-23(4-5-24-12)15-2-3-20-17-16(15)13-6-11(7-18)21-9-14(13)22-17/h2-3,6,9,12,19H,4-5,8,10H2,1H3,(H,20,22)/t12-/m1/s1
InChIKeyJBBCXUANOINWJP-GFCCVEGCSA-N
MW322.37 g/mol
LogP1.41
Rot. Bonds3

About 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 58365065) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID58365065
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESCNC[C@@H]1CN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CCO1
InChIInChI=1S/C17H18N6O/c1-19-8-12-10-23(4-5-24-12)15-2-3-20-17-16(15)13-6-11(7-18)21-9-14(13)22-17/h2-3,6,9,12,19H,4-5,8,10H2,1H3,(H,20,22)/t12-/m1/s1
InChIKeyJBBCXUANOINWJP-GFCCVEGCSA-N
XLogP1.41
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 58365065) is 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is CNC[C@@H]1CN(c2ccnc3[nH]c4cnc(C#N)cc4c23)CCO1.
What is the InChIKey of 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is JBBCXUANOINWJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N6O/c1-19-8-12-10-23(4-5-24-12)15-2-3-20-17-16(15)13-6-11(7-18)21-9-14(13)22-17/h2-3,6,9,12,19H,4-5,8,10H2,1H3,(H,20,22)/t12-/m1/s1.
What are the key properties of 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 58365065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).