(4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile

C24H32N3O5+ — CID 6585148

IUPAC(4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)O[C@@H]3CCCC(=O)[C@H]32)ccc1OCC[NH+]1CCOCC1
InChIInChI=1S/C24H31N3O5/c1-2-30-21-14-16(6-7-19(21)31-13-10-27-8-11-29-12-9-27)22-17(15-25)24(26)32-20-5-3-4-18(28)23(20)22/h6-7,14,20,22-23H,2-5,8-13,26H2,1H3/p+1/t20-,22-,23-/m1/s1
InChIKeyHOBDXMMBUUQKFW-YMPZKCBVSA-O
MW442.54 g/mol
LogP0.92
Rot. Bonds7

About (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile

(4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile (PubChem CID 6585148) has the molecular formula C24H32N3O5+ and a molecular weight of 442.54 g/mol. Its IUPAC name is (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile
PubChem CID6585148
Molecular FormulaC24H32N3O5+
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC Name(4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)O[C@@H]3CCCC(=O)[C@H]32)ccc1OCC[NH+]1CCOCC1
InChIInChI=1S/C24H31N3O5/c1-2-30-21-14-16(6-7-19(21)31-13-10-27-8-11-29-12-9-27)22-17(15-25)24(26)32-20-5-3-4-18(28)23(20)22/h6-7,14,20,22-23H,2-5,8-13,26H2,1H3/p+1/t20-,22-,23-/m1/s1
InChIKeyHOBDXMMBUUQKFW-YMPZKCBVSA-O
XLogP0.92
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The IUPAC name of (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile (CID 6585148) is (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)O[C@@H]3CCCC(=O)[C@H]32)ccc1OCC[NH+]1CCOCC1.
What is the InChIKey of (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The InChIKey is HOBDXMMBUUQKFW-YMPZKCBVSA-O. The full InChI is InChI=1S/C24H31N3O5/c1-2-30-21-14-16(6-7-19(21)31-13-10-27-8-11-29-12-9-27)22-17(15-25)24(26)32-20-5-3-4-18(28)23(20)22/h6-7,14,20,22-23H,2-5,8-13,26H2,1H3/p+1/t20-,22-,23-/m1/s1.
What are the key properties of (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
(4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile has a molecular weight of 442.54 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile is sourced from PubChem (CID 6585148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).