(4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile

C24H26N4O2 — CID 51415285

IUPAC(4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
SMILESCCCCOc1cc(OC)ccc1[C@H]1C(C#N)=C(N)C(C#N)(C#N)C2=CCCC[C@@H]21
InChIInChI=1S/C24H26N4O2/c1-3-4-11-30-21-12-16(29-2)9-10-18(21)22-17-7-5-6-8-20(17)24(14-26,15-27)23(28)19(22)13-25/h8-10,12,17,22H,3-7,11,28H2,1-2H3/t17-,22-/m0/s1
InChIKeyICWVBNOEGSLGPM-JTSKRJEESA-N
MW402.50 g/mol
LogP4.47
Rot. Bonds6

About (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile

(4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile (PubChem CID 51415285) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
PubChem CID51415285
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
SMILESCCCCOc1cc(OC)ccc1[C@H]1C(C#N)=C(N)C(C#N)(C#N)C2=CCCC[C@@H]21
InChIInChI=1S/C24H26N4O2/c1-3-4-11-30-21-12-16(29-2)9-10-18(21)22-17-7-5-6-8-20(17)24(14-26,15-27)23(28)19(22)13-25/h8-10,12,17,22H,3-7,11,28H2,1-2H3/t17-,22-/m0/s1
InChIKeyICWVBNOEGSLGPM-JTSKRJEESA-N
XLogP4.47
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2,3-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 4279331
ethyl (8R,8aS)-6-amino-5,5,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005822
5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
CID 4665815
2-amino-4-(4-methoxy-2-propoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 4301886
5-(2,5-dimethoxyphenyl)-2,3,4,4a,5,8-hexahydrobenzo[7]annulene-9,9-dicarbonitrile
CID 146347272
(8R,8aS)-6-amino-2-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51691471
6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 4188971
methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1008929
(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 845750
(4R,4aS,6R)-2-amino-4-(4-ethylphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 51404831
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19124533

Frequently Asked Questions

What is the IUPAC name of (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The IUPAC name of (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile (CID 51415285) is (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile.
What is the SMILES notation for (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The canonical SMILES for (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile is CCCCOc1cc(OC)ccc1[C@H]1C(C#N)=C(N)C(C#N)(C#N)C2=CCCC[C@@H]21.
What is the InChIKey of (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The InChIKey is ICWVBNOEGSLGPM-JTSKRJEESA-N. The full InChI is InChI=1S/C24H26N4O2/c1-3-4-11-30-21-12-16(29-2)9-10-18(21)22-17-7-5-6-8-20(17)24(14-26,15-27)23(28)19(22)13-25/h8-10,12,17,22H,3-7,11,28H2,1-2H3/t17-,22-/m0/s1.
What are the key properties of (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
(4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile has a molecular weight of 402.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-2-amino-4-(2-butoxy-4-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile is sourced from PubChem (CID 51415285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).