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

C25H28N4 — CID 92915055

IUPAC(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC[C@@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(C(C)(C)C)cc3)[C@@H]2C1
InChIInChI=1S/C25H28N4/c1-5-16-6-11-19-20(12-16)22(17-7-9-18(10-8-17)24(2,3)4)25(14-27,15-28)23(29)21(19)13-26/h7-11,16,20,22H,5-6,12,29H2,1-4H3/t16-,20-,22-/m1/s1
InChIKeyCGIHQSKWDIBAID-BSLALVQMSA-N
MW384.53 g/mol
LogP5.21
Rot. Bonds2

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

(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 92915055) has the molecular formula C25H28N4 and a molecular weight of 384.53 g/mol. Its IUPAC name is (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID92915055
Molecular FormulaC25H28N4
Molecular Weight384.53 g/mol
Exact Mass384.23
IUPAC Name(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC[C@@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(C(C)(C)C)cc3)[C@@H]2C1
InChIInChI=1S/C25H28N4/c1-5-16-6-11-19-20(12-16)22(17-7-9-18(10-8-17)24(2,3)4)25(14-27,15-28)23(29)21(19)13-26/h7-11,16,20,22H,5-6,12,29H2,1-4H3/t16-,20-,22-/m1/s1
InChIKeyCGIHQSKWDIBAID-BSLALVQMSA-N
XLogP5.21
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.21
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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Related Compounds

6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3154794
(4R,4aR)-2-amino-4-(2,5-dimethoxyphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 11838491
2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide
CID 1388133
(4S,4aR,6R)-4-(4-tert-butylphenyl)-6-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895423
(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92846524
(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51522770
(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51399824
6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3156507
(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51443660
(8S,8aS)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51527879
(8R,8aR)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403429
tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1250162

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 92915055) is (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CC[C@@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(C(C)(C)C)cc3)[C@@H]2C1.
What is the InChIKey of (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is CGIHQSKWDIBAID-BSLALVQMSA-N. The full InChI is InChI=1S/C25H28N4/c1-5-16-6-11-19-20(12-16)22(17-7-9-18(10-8-17)24(2,3)4)25(14-27,15-28)23(29)21(19)13-26/h7-11,16,20,22H,5-6,12,29H2,1-4H3/t16-,20-,22-/m1/s1.
What are the key properties of (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 384.53 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 92915055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).