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

C20H18N4O2 — CID 963048

IUPAC(4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1cc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1O
InChIInChI=1S/C20H18N4O2/c1-26-17-8-12(6-7-16(17)25)18-14-5-3-2-4-13(14)15(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,18,25H,2-3,5,24H2,1H3/t14-,18-/m1/s1
InChIKeyUZEPWYMUYHRJQG-RDTXWAMCSA-N
MW346.39 g/mol
LogP2.99
Rot. Bonds2

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

(4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 963048) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID963048
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1cc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1O
InChIInChI=1S/C20H18N4O2/c1-26-17-8-12(6-7-16(17)25)18-14-5-3-2-4-13(14)15(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,18,25H,2-3,5,24H2,1H3/t14-,18-/m1/s1
InChIKeyUZEPWYMUYHRJQG-RDTXWAMCSA-N
XLogP2.99
TPSA126.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 5163958
(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1237904
(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,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663275
2-amino-4-(3-fluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 2838948
(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92770556
(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
2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 4631542
6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 44657936
(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663119

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 963048) is (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is COc1cc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1O.
What is the InChIKey of (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is UZEPWYMUYHRJQG-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-26-17-8-12(6-7-16(17)25)18-14-5-3-2-4-13(14)15(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,18,25H,2-3,5,24H2,1H3/t14-,18-/m1/s1.
What are the key properties of (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 963048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).