13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C18H20N6 — CID 53251988

IUPAC13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESCCN1CCC[C@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1
InChIInChI=1S/C18H20N6/c1-2-24-7-3-4-12(11-24)22-15-5-6-20-18-17(15)14-8-13(9-19)21-10-16(14)23-18/h5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23)/t12-/m0/s1
InChIKeyCHZAGFSULAWPKQ-LBPRGKRZSA-N
MW320.40 g/mol
LogP2.88
Rot. Bonds3

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

13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 53251988) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 13-[[(3S)-1-ethylpiperidin-3-yl]amino]-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-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID53251988
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESCCN1CCC[C@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1
InChIInChI=1S/C18H20N6/c1-2-24-7-3-4-12(11-24)22-15-5-6-20-18-17(15)14-8-13(9-19)21-10-16(14)23-18/h5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23)/t12-/m0/s1
InChIKeyCHZAGFSULAWPKQ-LBPRGKRZSA-N
XLogP2.88
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 13-[[(3S)-1-ethylpiperidin-3-yl]amino]-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-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 53251988) is 13-[[(3S)-1-ethylpiperidin-3-yl]amino]-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-[[(3S)-1-ethylpiperidin-3-yl]amino]-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-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is CCN1CCC[C@H](Nc2ccnc3[nH]c4cnc(C#N)cc4c23)C1.
What is the InChIKey of 13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is CHZAGFSULAWPKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N6/c1-2-24-7-3-4-12(11-24)22-15-5-6-20-18-17(15)14-8-13(9-19)21-10-16(14)23-18/h5-6,8,10,12H,2-4,7,11H2,1H3,(H2,20,22,23)/t12-/m0/s1.
What are the key properties of 13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
13-[[(3S)-1-ethylpiperidin-3-yl]amino]-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 320.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[(3S)-1-ethylpiperidin-3-yl]amino]-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 53251988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).