[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate

C44H53N3O7 — CID 163121838

IUPAC[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
SMILESCOc1cc(O)cc2c1-c1ccc3c(c1C1(CCC(CC4=CNC(N)C=C4)C1)C2)OC(c1ccc(O)c(OCCNC2CCCCC2)c1)C3COC(C)=O
InChIInChI=1S/C44H53N3O7/c1-26(48)53-25-35-33-10-11-34-40-30(19-32(49)21-38(40)51-2)23-44(15-14-27(22-44)18-28-8-13-39(45)47-24-28)41(34)43(33)54-42(35)29-9-12-36(50)37(20-29)52-17-16-46-31-6-4-3-5-7-31/h8-13,19-21,24,27,31,35,39,42,46-47,49-50H,3-7,14-18,22-23,25,45H2,1-2H3
InChIKeyBUJPYHAOKOISIE-UHFFFAOYSA-N
MW735.92 g/mol
LogP7.17
Rot. Bonds11

About [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate

[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate (PubChem CID 163121838) has the molecular formula C44H53N3O7 and a molecular weight of 735.92 g/mol. Its IUPAC name is [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate.

Molecular Properties

Compound Name[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
PubChem CID163121838
Molecular FormulaC44H53N3O7
Molecular Weight735.92 g/mol
Exact Mass735.39
IUPAC Name[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
SMILESCOc1cc(O)cc2c1-c1ccc3c(c1C1(CCC(CC4=CNC(N)C=C4)C1)C2)OC(c1ccc(O)c(OCCNC2CCCCC2)c1)C3COC(C)=O
InChIInChI=1S/C44H53N3O7/c1-26(48)53-25-35-33-10-11-34-40-30(19-32(49)21-38(40)51-2)23-44(15-14-27(22-44)18-28-8-13-39(45)47-24-28)41(34)43(33)54-42(35)29-9-12-36(50)37(20-29)52-17-16-46-31-6-4-3-5-7-31/h8-13,19-21,24,27,31,35,39,42,46-47,49-50H,3-7,14-18,22-23,25,45H2,1-2H3
InChIKeyBUJPYHAOKOISIE-UHFFFAOYSA-N
XLogP7.17
TPSA144.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 57.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?
The IUPAC name of [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate (CID 163121838) is [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate.
What is the SMILES notation for [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?
The canonical SMILES for [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate is COc1cc(O)cc2c1-c1ccc3c(c1C1(CCC(CC4=CNC(N)C=C4)C1)C2)OC(c1ccc(O)c(OCCNC2CCCCC2)c1)C3COC(C)=O.
What is the InChIKey of [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?
The InChIKey is BUJPYHAOKOISIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O7/c1-26(48)53-25-35-33-10-11-34-40-30(19-32(49)21-38(40)51-2)23-44(15-14-27(22-44)18-28-8-13-39(45)47-24-28)41(34)43(33)54-42(35)29-9-12-36(50)37(20-29)52-17-16-46-31-6-4-3-5-7-31/h8-13,19-21,24,27,31,35,39,42,46-47,49-50H,3-7,14-18,22-23,25,45H2,1-2H3.
What are the key properties of [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?
[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate has a molecular weight of 735.92 g/mol, XLogP of 7.17, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate is sourced from PubChem (CID 163121838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).