(4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C30H30N4O3 — CID 997151

IUPAC(4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1cccc(OC)c1OCc1cc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C
InChIInChI=1S/C30H30N4O3/c1-18-12-19(2)23(13-20(18)15-37-28-25(35-3)10-7-11-26(28)36-4)27-22-9-6-5-8-21(22)24(14-31)29(34)30(27,16-32)17-33/h7-8,10-13,22,27H,5-6,9,15,34H2,1-4H3/t22-,27+/m0/s1
InChIKeyGJHJTVOQFVWSJP-WXVAWEFUSA-N
MW494.60 g/mol
LogP5.49
Rot. Bonds6

About (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 997151) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID997151
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name(4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1cccc(OC)c1OCc1cc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C
InChIInChI=1S/C30H30N4O3/c1-18-12-19(2)23(13-20(18)15-37-28-25(35-3)10-7-11-26(28)36-4)27-22-9-6-5-8-21(22)24(14-31)29(34)30(27,16-32)17-33/h7-8,10-13,22,27H,5-6,9,15,34H2,1-4H3/t22-,27+/m0/s1
InChIKeyGJHJTVOQFVWSJP-WXVAWEFUSA-N
XLogP5.49
TPSA125.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 997151) is (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is COc1cccc(OC)c1OCc1cc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C.
What is the InChIKey of (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is GJHJTVOQFVWSJP-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-18-12-19(2)23(13-20(18)15-37-28-25(35-3)10-7-11-26(28)36-4)27-22-9-6-5-8-21(22)24(14-31)29(34)30(27,16-32)17-33/h7-8,10-13,22,27H,5-6,9,15,34H2,1-4H3/t22-,27+/m0/s1.
What are the key properties of (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 494.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 997151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).