2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C18H15N5 — CID 645772

IUPAC2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CCCC=C12
InChIInChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(12-4-3-7-23-9-12)18(10-20,11-21)17(15)22/h3-5,7,9,14,16H,1-2,6,22H2
InChIKeySKHUSYJUUFUCRA-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.68
Rot. Bonds1

About 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 645772) has the molecular formula C18H15N5 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID645772
Molecular FormulaC18H15N5
Molecular Weight301.35 g/mol
Exact Mass301.13
IUPAC Name2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CCCC=C12
InChIInChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(12-4-3-7-23-9-12)18(10-20,11-21)17(15)22/h3-5,7,9,14,16H,1-2,6,22H2
InChIKeySKHUSYJUUFUCRA-UHFFFAOYSA-N
XLogP2.68
TPSA110.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 645772) is 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CCCC=C12.
What is the InChIKey of 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is SKHUSYJUUFUCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(12-4-3-7-23-9-12)18(10-20,11-21)17(15)22/h3-5,7,9,14,16H,1-2,6,22H2.
What are the key properties of 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 301.35 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-pyridin-3-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 645772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).