(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C20H17IN4 — CID 51443660

IUPAC(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESC[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc(I)c3)[C@@H]2C1
InChIInChI=1S/C20H17IN4/c1-12-5-6-15-16(7-12)18(13-3-2-4-14(21)8-13)20(10-23,11-24)19(25)17(15)9-22/h2-4,6,8,12,16,18H,5,7,25H2,1H3/t12-,16+,18-/m0/s1
InChIKeyQLJKIFRBLZIKQL-XZOAIXRZSA-N
MW440.29 g/mol
LogP4.13
Rot. Bonds1

About (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 51443660) has the molecular formula C20H17IN4 and a molecular weight of 440.29 g/mol. Its IUPAC name is (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID51443660
Molecular FormulaC20H17IN4
Molecular Weight440.29 g/mol
Exact Mass440.05
IUPAC Name(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESC[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc(I)c3)[C@@H]2C1
InChIInChI=1S/C20H17IN4/c1-12-5-6-15-16(7-12)18(13-3-2-4-14(21)8-13)20(10-23,11-24)19(25)17(15)9-22/h2-4,6,8,12,16,18H,5,7,25H2,1H3/t12-,16+,18-/m0/s1
InChIKeyQLJKIFRBLZIKQL-XZOAIXRZSA-N
XLogP4.13
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 51443660) is (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is C[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc(I)c3)[C@@H]2C1.
What is the InChIKey of (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is QLJKIFRBLZIKQL-XZOAIXRZSA-N. The full InChI is InChI=1S/C20H17IN4/c1-12-5-6-15-16(7-12)18(13-3-2-4-14(21)8-13)20(10-23,11-24)19(25)17(15)9-22/h2-4,6,8,12,16,18H,5,7,25H2,1H3/t12-,16+,18-/m0/s1.
What are the key properties of (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 440.29 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 51443660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).