(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C23H18N4 — CID 998007

IUPAC(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2cccc3ccccc23)[C@H]2CCCC=C12
InChIInChI=1S/C23H18N4/c24-12-20-17-9-3-4-10-19(17)21(23(13-25,14-26)22(20)27)18-11-5-7-15-6-1-2-8-16(15)18/h1-2,5-9,11,19,21H,3-4,10,27H2/t19-,21+/m0/s1
InChIKeyWDMWIVMWBDGYFT-PZJWPPBQSA-N
MW350.43 g/mol
LogP4.43
Rot. Bonds1

About (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 998007) has the molecular formula C23H18N4 and a molecular weight of 350.43 g/mol. Its IUPAC name is (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID998007
Molecular FormulaC23H18N4
Molecular Weight350.43 g/mol
Exact Mass350.15
IUPAC Name(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2cccc3ccccc23)[C@H]2CCCC=C12
InChIInChI=1S/C23H18N4/c24-12-20-17-9-3-4-10-19(17)21(23(13-25,14-26)22(20)27)18-11-5-7-15-6-1-2-8-16(15)18/h1-2,5-9,11,19,21H,3-4,10,27H2/t19-,21+/m0/s1
InChIKeyWDMWIVMWBDGYFT-PZJWPPBQSA-N
XLogP4.43
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 998007) is (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@H](c2cccc3ccccc23)[C@H]2CCCC=C12.
What is the InChIKey of (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is WDMWIVMWBDGYFT-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H18N4/c24-12-20-17-9-3-4-10-19(17)21(23(13-25,14-26)22(20)27)18-11-5-7-15-6-1-2-8-16(15)18/h1-2,5-9,11,19,21H,3-4,10,27H2/t19-,21+/m0/s1.
What are the key properties of (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 350.43 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 998007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).