(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C24H20N4O — CID 92770556

IUPAC(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1ccc2ccccc2c1[C@@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C24H20N4O/c1-29-20-11-10-15-6-2-3-7-16(15)21(20)22-18-9-5-4-8-17(18)19(12-25)23(28)24(22,13-26)14-27/h2-3,6-8,10-11,18,22H,4-5,9,28H2,1H3/t18-,22+/m1/s1
InChIKeyOEKXENXHVRZOAL-GCJKJVERSA-N
MW380.45 g/mol
LogP4.44
Rot. Bonds2

About (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 92770556) has the molecular formula C24H20N4O and a molecular weight of 380.45 g/mol. Its IUPAC name is (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID92770556
Molecular FormulaC24H20N4O
Molecular Weight380.45 g/mol
Exact Mass380.16
IUPAC Name(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1ccc2ccccc2c1[C@@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C24H20N4O/c1-29-20-11-10-15-6-2-3-7-16(15)21(20)22-18-9-5-4-8-17(18)19(12-25)23(28)24(22,13-26)14-27/h2-3,6-8,10-11,18,22H,4-5,9,28H2,1H3/t18-,22+/m1/s1
InChIKeyOEKXENXHVRZOAL-GCJKJVERSA-N
XLogP4.44
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 1002447
(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 998007
(8R,8aR)-6-amino-2-benzyl-8-(2-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352046
(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
(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-[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,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1244032
5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
CID 4665815
2-amino-4-(2-chloro-4,5-diethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 19581353

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 92770556) is (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is COc1ccc2ccccc2c1[C@@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N.
What is the InChIKey of (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is OEKXENXHVRZOAL-GCJKJVERSA-N. The full InChI is InChI=1S/C24H20N4O/c1-29-20-11-10-15-6-2-3-7-16(15)21(20)22-18-9-5-4-8-17(18)19(12-25)23(28)24(22,13-26)14-27/h2-3,6-8,10-11,18,22H,4-5,9,28H2,1H3/t18-,22+/m1/s1.
What are the key properties of (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 380.45 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-amino-4-(2-methoxynaphthalen-1-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 92770556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).