7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine

C21H22IN3O3 — CID 58944673

IUPAC7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(C2OC[C@@H]3C[C@@H](n4cc(I)c5c(C)ncnc54)C[C@@H]3O2)cc1
InChIInChI=1S/C21H22IN3O3/c1-12-19-17(22)9-25(20(19)24-11-23-12)15-7-14-10-27-21(28-18(14)8-15)13-3-5-16(26-2)6-4-13/h3-6,9,11,14-15,18,21H,7-8,10H2,1-2H3/t14-,15+,18-,21?/m0/s1
InChIKeyJMEMHQCMJLDMFY-OVQKXHPUSA-N
MW491.33 g/mol
LogP4.42
Rot. Bonds3

About 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine

7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 58944673) has the molecular formula C21H22IN3O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine
PubChem CID58944673
Molecular FormulaC21H22IN3O3
Molecular Weight491.33 g/mol
Exact Mass491.07
IUPAC Name7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(C2OC[C@@H]3C[C@@H](n4cc(I)c5c(C)ncnc54)C[C@@H]3O2)cc1
InChIInChI=1S/C21H22IN3O3/c1-12-19-17(22)9-25(20(19)24-11-23-12)15-7-14-10-27-21(28-18(14)8-15)13-3-5-16(26-2)6-4-13/h3-6,9,11,14-15,18,21H,7-8,10H2,1-2H3/t14-,15+,18-,21?/m0/s1
InChIKeyJMEMHQCMJLDMFY-OVQKXHPUSA-N
XLogP4.42
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine
CID 67372159
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
CID 59269508
CID 59269508
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167262418
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane
CID 11034557
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol
CID 102317710
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine (CID 58944673) is 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine is COc1ccc(C2OC[C@@H]3C[C@@H](n4cc(I)c5c(C)ncnc54)C[C@@H]3O2)cc1.
What is the InChIKey of 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is JMEMHQCMJLDMFY-OVQKXHPUSA-N. The full InChI is InChI=1S/C21H22IN3O3/c1-12-19-17(22)9-25(20(19)24-11-23-12)15-7-14-10-27-21(28-18(14)8-15)13-3-5-16(26-2)6-4-13/h3-6,9,11,14-15,18,21H,7-8,10H2,1-2H3/t14-,15+,18-,21?/m0/s1.
What are the key properties of 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine?
7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 491.33 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,6R,7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-yl]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58944673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).