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

C23H23ClN4 — CID 51522770

IUPAC(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3Cl)[C@@H]2C1
InChIInChI=1S/C23H23ClN4/c1-22(2,3)14-8-9-15-17(10-14)20(16-6-4-5-7-19(16)24)23(12-26,13-27)21(28)18(15)11-25/h4-7,9,14,17,20H,8,10,28H2,1-3H3/t14-,17+,20+/m0/s1
InChIKeyGWTXVLCYCBNNRY-JNAXZKDPSA-N
MW390.92 g/mol
LogP5.21
Rot. Bonds1

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

(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 51522770) has the molecular formula C23H23ClN4 and a molecular weight of 390.92 g/mol. Its IUPAC name is (4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID51522770
Molecular FormulaC23H23ClN4
Molecular Weight390.92 g/mol
Exact Mass390.16
IUPAC Name(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3Cl)[C@@H]2C1
InChIInChI=1S/C23H23ClN4/c1-22(2,3)14-8-9-15-17(10-14)20(16-6-4-5-7-19(16)24)23(12-26,13-27)21(28)18(15)11-25/h4-7,9,14,17,20H,8,10,28H2,1-3H3/t14-,17+,20+/m0/s1
InChIKeyGWTXVLCYCBNNRY-JNAXZKDPSA-N
XLogP5.21
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.92
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

(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
(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1040410
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,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 98371131
(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 11838440
(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
CID 51529293
(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92915055
(1S,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51505716
(1R,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 124552213
(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-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51443660
(4S,4aS,6S)-2-amino-6-tert-butyl-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 6552040

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 51522770) is (4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CC(C)(C)[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3Cl)[C@@H]2C1.
What is the InChIKey of (4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is GWTXVLCYCBNNRY-JNAXZKDPSA-N. The full InChI is InChI=1S/C23H23ClN4/c1-22(2,3)14-8-9-15-17(10-14)20(16-6-4-5-7-19(16)24)23(12-26,13-27)21(28)18(15)11-25/h4-7,9,14,17,20H,8,10,28H2,1-3H3/t14-,17+,20+/m0/s1.
What are the key properties of (4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 390.92 g/mol, XLogP of 5.21, 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-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 51522770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).