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

C47H61N5O9 — CID 50913236

IUPACN-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-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)C4COc6ccccc6O4)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C47H61N5O9/c53-38-14-13-36(45-44(38)49-42(54)32-59-45)15-20-48-21-24-52(37-9-2-1-3-10-37)43(55)17-27-57-26-16-34-7-6-8-35(29-34)30-50-22-18-47(19-23-50)33-51(25-28-60-47)46(56)41-31-58-39-11-4-5-12-40(39)61-41/h4-8,11-14,29,37,41,48,53H,1-3,9-10,15-28,30-33H2,(H,49,54)
InChIKeyCNMVMENDLSWQOL-UHFFFAOYSA-N
MW840.03 g/mol
LogP4.70
Rot. Bonds16

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

N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 50913236) has the molecular formula C47H61N5O9 and a molecular weight of 840.03 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID50913236
Molecular FormulaC47H61N5O9
Molecular Weight840.03 g/mol
Exact Mass839.45
IUPAC NameN-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-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)C4COc6ccccc6O4)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C47H61N5O9/c53-38-14-13-36(45-44(38)49-42(54)32-59-45)15-20-48-21-24-52(37-9-2-1-3-10-37)43(55)17-27-57-26-16-34-7-6-8-35(29-34)30-50-22-18-47(19-23-50)33-51(25-28-60-47)46(56)41-31-58-39-11-4-5-12-40(39)61-41/h4-8,11-14,29,37,41,48,53H,1-3,9-10,15-28,30-33H2,(H,49,54)
InChIKeyCNMVMENDLSWQOL-UHFFFAOYSA-N
XLogP4.70
TPSA151.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.03
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 50913236) is N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-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)C4COc6ccccc6O4)CCO5)c3)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is CNMVMENDLSWQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N5O9/c53-38-14-13-36(45-44(38)49-42(54)32-59-45)15-20-48-21-24-52(37-9-2-1-3-10-37)43(55)17-27-57-26-16-34-7-6-8-35(29-34)30-50-22-18-47(19-23-50)33-51(25-28-60-47)46(56)41-31-58-39-11-4-5-12-40(39)61-41/h4-8,11-14,29,37,41,48,53H,1-3,9-10,15-28,30-33H2,(H,49,54).
What are the key properties of N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 840.03 g/mol, XLogP of 4.70, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 50913236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).