(2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C24H29N3O5 — CID 143944297

IUPAC(2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCCCOC[C@@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3ccc(OC)c(OC)c3)ccc2O1
InChIInChI=1S/C24H29N3O5/c1-5-10-31-14-17-13-24(22(28)27(2)23(25)26-24)18-11-15(6-8-19(18)32-17)16-7-9-20(29-3)21(12-16)30-4/h6-9,11-12,17H,5,10,13-14H2,1-4H3,(H2,25,26)/t17-,24-/m0/s1
InChIKeyKUDINYNZEQZGHH-XDHUDOTRSA-N
MW439.51 g/mol
LogP2.93
Rot. Bonds7

About (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

(2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 143944297) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
PubChem CID143944297
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCCCOC[C@@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3ccc(OC)c(OC)c3)ccc2O1
InChIInChI=1S/C24H29N3O5/c1-5-10-31-14-17-13-24(22(28)27(2)23(25)26-24)18-11-15(6-8-19(18)32-17)16-7-9-20(29-3)21(12-16)30-4/h6-9,11-12,17H,5,10,13-14H2,1-4H3,(H2,25,26)/t17-,24-/m0/s1
InChIKeyKUDINYNZEQZGHH-XDHUDOTRSA-N
XLogP2.93
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2'-amino-1'-methyl-5'-oxo-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile
CID 143944294
(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 143944483
(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 70236220
2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 123916222
2'-amino-3'-methyl-6-[4-(methylaminomethyl)phenyl]-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;formaldehyde
CID 143944589
N-[[3-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methyl]acetamide
CID 67385010
2'-amino-6-(3,5-difluorophenyl)-3'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 58424049
3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424175
3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
CID 58424038
2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 58424446
3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58423975
CID 58424819
CID 58424819

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The IUPAC name of (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 143944297) is (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is CCCOC[C@@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3ccc(OC)c(OC)c3)ccc2O1.
What is the InChIKey of (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The InChIKey is KUDINYNZEQZGHH-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-5-10-31-14-17-13-24(22(28)27(2)23(25)26-24)18-11-15(6-8-19(18)32-17)16-7-9-20(29-3)21(12-16)30-4/h6-9,11-12,17H,5,10,13-14H2,1-4H3,(H2,25,26)/t17-,24-/m0/s1.
What are the key properties of (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
(2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 439.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 143944297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).