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

C21H20N4O — CID 6732837

IUPAC(4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C)C[C@@H]32)c1
InChIInChI=1S/C21H20N4O/c1-13-6-7-18-16(8-13)19(14-4-3-5-15(9-14)26-2)17(10-22)20(25)21(18,11-23)12-24/h3-5,7,9,13,16,19H,6,8,25H2,1-2H3/t13?,16-,19+/m0/s1
InChIKeyKSOFNDIJZOZFHT-MRJVUNAPSA-N
MW344.42 g/mol
LogP3.53
Rot. Bonds2

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

(4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile (PubChem CID 6732837) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
PubChem CID6732837
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C)C[C@@H]32)c1
InChIInChI=1S/C21H20N4O/c1-13-6-7-18-16(8-13)19(14-4-3-5-15(9-14)26-2)17(10-22)20(25)21(18,11-23)12-24/h3-5,7,9,13,16,19H,6,8,25H2,1-2H3/t13?,16-,19+/m0/s1
InChIKeyKSOFNDIJZOZFHT-MRJVUNAPSA-N
XLogP3.53
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The IUPAC name of (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile (CID 6732837) is (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The canonical SMILES for (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile is COc1cccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C)C[C@@H]32)c1.
What is the InChIKey of (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The InChIKey is KSOFNDIJZOZFHT-MRJVUNAPSA-N. The full InChI is InChI=1S/C21H20N4O/c1-13-6-7-18-16(8-13)19(14-4-3-5-15(9-14)26-2)17(10-22)20(25)21(18,11-23)12-24/h3-5,7,9,13,16,19H,6,8,25H2,1-2H3/t13?,16-,19+/m0/s1.
What are the key properties of (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
(4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile has a molecular weight of 344.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-2-amino-4-(3-methoxyphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile is sourced from PubChem (CID 6732837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).