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

C20H16N4O2 — CID 51682229

IUPAC(4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]2CCCC=C12
InChIInChI=1S/C20H16N4O2/c21-8-15-13-3-1-2-4-14(13)18(20(9-22,10-23)19(15)24)12-5-6-16-17(7-12)26-11-25-16/h3,5-7,14,18H,1-2,4,11,24H2/t14-,18+/m0/s1
InChIKeyLMOAEQHNEPYZAY-KBXCAEBGSA-N
MW344.37 g/mol
LogP3.01
Rot. Bonds1

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

(4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 51682229) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID51682229
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]2CCCC=C12
InChIInChI=1S/C20H16N4O2/c21-8-15-13-3-1-2-4-14(13)18(20(9-22,10-23)19(15)24)12-5-6-16-17(7-12)26-11-25-16/h3,5-7,14,18H,1-2,4,11,24H2/t14-,18+/m0/s1
InChIKeyLMOAEQHNEPYZAY-KBXCAEBGSA-N
XLogP3.01
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.01
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-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1237904
(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1377758
(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
(4S,4aS)-2-amino-4-(4-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 682294
(4R,4aR)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1226127
2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 4631542
2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 3336426
(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663275
(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 12033273
(4S,4aS)-2-amino-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 93022969
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 51682229) is (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]2CCCC=C12.
What is the InChIKey of (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is LMOAEQHNEPYZAY-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H16N4O2/c21-8-15-13-3-1-2-4-14(13)18(20(9-22,10-23)19(15)24)12-5-6-16-17(7-12)26-11-25-16/h3,5-7,14,18H,1-2,4,11,24H2/t14-,18+/m0/s1.
What are the key properties of (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 344.37 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-2-amino-4-(1,3-benzodioxol-5-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 51682229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).