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

C24H31N3O5 — CID 28660934

IUPAC(4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-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]23)ccc1OCCN1CCOCC1
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/t20-,22+,23-/m1/s1
InChIKeyHOBDXMMBUUQKFW-AKIFATBCSA-N
MW441.53 g/mol
LogP2.34
Rot. Bonds7

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

(4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile (PubChem CID 28660934) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile
PubChem CID28660934
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-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]23)ccc1OCCN1CCOCC1
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/t20-,22+,23-/m1/s1
InChIKeyHOBDXMMBUUQKFW-AKIFATBCSA-N
XLogP2.34
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3154891
2-amino-4-(3,4-diethoxyphenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661687
(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1004558
3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]propan-1-amine
CID 170867775
(4S,4aS,6S)-2-amino-6-tert-butyl-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 6552040
ethyl (E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 6532371
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 23007446
4-ethoxy-5-(2-morpholin-4-ylethoxy)fluoren-9-one
CID 19594681
(7S)-7-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2,5-dimethyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 1261422
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The IUPAC name of (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile (CID 28660934) is (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The canonical SMILES for (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-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]23)ccc1OCCN1CCOCC1.
What is the InChIKey of (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
The InChIKey is HOBDXMMBUUQKFW-AKIFATBCSA-N. 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/t20-,22+,23-/m1/s1.
What are the key properties of (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile?
(4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile has a molecular weight of 441.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,4a,6,7,8,8a-hexahydrochromene-3-carbonitrile is sourced from PubChem (CID 28660934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).