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

C21H20N4O2 — CID 1237904

IUPAC(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C21H20N4O2/c1-26-17-8-7-13(9-18(17)27-2)19-15-6-4-3-5-14(15)16(10-22)20(25)21(19,11-23)12-24/h5,7-9,15,19H,3-4,6,25H2,1-2H3/t15-,19-/m1/s1
InChIKeyYTVMCJZKPMHGQU-DNVCBOLYSA-N
MW360.42 g/mol
LogP3.30
Rot. Bonds3

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

(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 1237904) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID1237904
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C21H20N4O2/c1-26-17-8-7-13(9-18(17)27-2)19-15-6-4-3-5-14(15)16(10-22)20(25)21(19,11-23)12-24/h5,7-9,15,19H,3-4,6,25H2,1-2H3/t15-,19-/m1/s1
InChIKeyYTVMCJZKPMHGQU-DNVCBOLYSA-N
XLogP3.30
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 963048
2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 5163958
(4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1226127
(4R,4aR)-2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 31048902
(4S,4aR)-2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 31048900
(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92770556
6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 44657936
2-amino-4-(3-fluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 2838948
(4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 995799
(4S,4aS)-2-amino-4-(4-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 682294
(8R,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215505
2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 4631542

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 1237904) is (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is COc1ccc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC.
What is the InChIKey of (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is YTVMCJZKPMHGQU-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-26-17-8-7-13(9-18(17)27-2)19-15-6-4-3-5-14(15)16(10-22)20(25)21(19,11-23)12-24/h5,7-9,15,19H,3-4,6,25H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 360.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 1237904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).