(4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C24H25ClN4O2 — CID 51389613

IUPAC(4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCOc1cc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc(Cl)c1OC(C)C
InChIInChI=1S/C24H25ClN4O2/c1-4-30-20-10-15(9-19(25)22(20)31-14(2)3)21-17-8-6-5-7-16(17)18(11-26)23(29)24(21,12-27)13-28/h7,9-10,14,17,21H,4-6,8,29H2,1-3H3/t17-,21+/m1/s1
InChIKeyPYEYWFQCCJAYAZ-UTKZUKDTSA-N
MW436.94 g/mol
LogP5.12
Rot. Bonds5

About (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 51389613) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID51389613
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name(4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCCOc1cc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc(Cl)c1OC(C)C
InChIInChI=1S/C24H25ClN4O2/c1-4-30-20-10-15(9-19(25)22(20)31-14(2)3)21-17-8-6-5-7-16(17)18(11-26)23(29)24(21,12-27)13-28/h7,9-10,14,17,21H,4-6,8,29H2,1-3H3/t17-,21+/m1/s1
InChIKeyPYEYWFQCCJAYAZ-UTKZUKDTSA-N
XLogP5.12
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 51389613) is (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is CCOc1cc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc(Cl)c1OC(C)C.
What is the InChIKey of (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is PYEYWFQCCJAYAZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-4-30-20-10-15(9-19(25)22(20)31-14(2)3)21-17-8-6-5-7-16(17)18(11-26)23(29)24(21,12-27)13-28/h7,9-10,14,17,21H,4-6,8,29H2,1-3H3/t17-,21+/m1/s1.
What are the key properties of (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 436.94 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-amino-4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 51389613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).