3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

C46H60ClN5O8 — CID 71209310

IUPAC3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C(O)c4cccc(Cl)c4)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C46H60ClN5O8/c47-37-9-5-8-36(29-37)43(56)45(57)51-24-27-60-46(32-51)17-21-50(22-18-46)30-34-7-4-6-33(28-34)15-25-58-26-16-41(55)52(38-10-2-1-3-11-38)23-20-48-19-14-35-12-13-39(53)42-44(35)59-31-40(54)49-42/h4-9,12-13,28-29,38,43,48,53,56H,1-3,10-11,14-27,30-32H2,(H,49,54)
InChIKeyXPFMMPYPWPVYJO-UHFFFAOYSA-N
MW846.47 g/mol
LogP5.25
Rot. Bonds17

About 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 71209310) has the molecular formula C46H60ClN5O8 and a molecular weight of 846.47 g/mol. Its IUPAC name is 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID71209310
Molecular FormulaC46H60ClN5O8
Molecular Weight846.47 g/mol
Exact Mass845.41
IUPAC Name3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C(O)c4cccc(Cl)c4)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C46H60ClN5O8/c47-37-9-5-8-36(29-37)43(56)45(57)51-24-27-60-46(32-51)17-21-50(22-18-46)30-34-7-4-6-33(28-34)15-25-58-26-16-41(55)52(38-10-2-1-3-11-38)23-20-48-19-14-35-12-13-39(53)42-44(35)59-31-40(54)49-42/h4-9,12-13,28-29,38,43,48,53,56H,1-3,10-11,14-27,30-32H2,(H,49,54)
InChIKeyXPFMMPYPWPVYJO-UHFFFAOYSA-N
XLogP5.25
TPSA153.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.47
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 71209310) is 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C(O)c4cccc(Cl)c4)CCO5)c3)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is XPFMMPYPWPVYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60ClN5O8/c47-37-9-5-8-36(29-37)43(56)45(57)51-24-27-60-46(32-51)17-21-50(22-18-46)30-34-7-4-6-33(28-34)15-25-58-26-16-41(55)52(38-10-2-1-3-11-38)23-20-48-19-14-35-12-13-39(53)42-44(35)59-31-40(54)49-42/h4-9,12-13,28-29,38,43,48,53,56H,1-3,10-11,14-27,30-32H2,(H,49,54).
What are the key properties of 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 846.47 g/mol, XLogP of 5.25, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[4-[2-(3-chlorophenyl)-2-hydroxyacetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 71209310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).