2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid

C40H53N3O9 — CID 162918672

IUPAC2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid
SMILESCOc1cc(CCC2CC(O)CC(c3cc(OC)c(O)c(OCC4NC(C)CC5(CCCC5)C4(CC(=O)O)Cc4ccnc(N)c4)c3)O2)ccc1O
InChIInChI=1S/C40H53N3O9/c1-24-20-39(11-4-5-12-39)40(22-37(46)47,21-26-10-13-42-36(41)15-26)35(43-24)23-51-34-17-27(16-33(50-3)38(34)48)31-19-28(44)18-29(52-31)8-6-25-7-9-30(45)32(14-25)49-2/h7,9-10,13-17,24,28-29,31,35,43-45,48H,4-6,8,11-12,18-23H2,1-3H3,(H2,41,42)(H,46,47)
InChIKeyXBSIQVHXPAJXOH-UHFFFAOYSA-N
MW719.88 g/mol
LogP5.70
Rot. Bonds13

About 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid

2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid (PubChem CID 162918672) has the molecular formula C40H53N3O9 and a molecular weight of 719.88 g/mol. Its IUPAC name is 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid
PubChem CID162918672
Molecular FormulaC40H53N3O9
Molecular Weight719.88 g/mol
Exact Mass719.38
IUPAC Name2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid
SMILESCOc1cc(CCC2CC(O)CC(c3cc(OC)c(O)c(OCC4NC(C)CC5(CCCC5)C4(CC(=O)O)Cc4ccnc(N)c4)c3)O2)ccc1O
InChIInChI=1S/C40H53N3O9/c1-24-20-39(11-4-5-12-39)40(22-37(46)47,21-26-10-13-42-36(41)15-26)35(43-24)23-51-34-17-27(16-33(50-3)38(34)48)31-19-28(44)18-29(52-31)8-6-25-7-9-30(45)32(14-25)49-2/h7,9-10,13-17,24,28-29,31,35,43-45,48H,4-6,8,11-12,18-23H2,1-3H3,(H2,41,42)(H,46,47)
InChIKeyXBSIQVHXPAJXOH-UHFFFAOYSA-N
XLogP5.70
TPSA185.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid?
The IUPAC name of 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid (CID 162918672) is 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid.
What is the SMILES notation for 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid?
The canonical SMILES for 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid is COc1cc(CCC2CC(O)CC(c3cc(OC)c(O)c(OCC4NC(C)CC5(CCCC5)C4(CC(=O)O)Cc4ccnc(N)c4)c3)O2)ccc1O.
What is the InChIKey of 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid?
The InChIKey is XBSIQVHXPAJXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O9/c1-24-20-39(11-4-5-12-39)40(22-37(46)47,21-26-10-13-42-36(41)15-26)35(43-24)23-51-34-17-27(16-33(50-3)38(34)48)31-19-28(44)18-29(52-31)8-6-25-7-9-30(45)32(14-25)49-2/h7,9-10,13-17,24,28-29,31,35,43-45,48H,4-6,8,11-12,18-23H2,1-3H3,(H2,41,42)(H,46,47).
What are the key properties of 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid?
2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid has a molecular weight of 719.88 g/mol, XLogP of 5.70, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid is sourced from PubChem (CID 162918672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).