N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide

C31H41N7O5 — CID 59290429

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide
SMILESCn1nnnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1
InChIInChI=1S/C31H41N7O5/c1-37-31(34-35-36-37)24-7-5-6-22(20-24)13-18-42-19-14-28(41)38(25-8-3-2-4-9-25)17-16-32-15-12-23-10-11-26(39)29-30(23)43-21-27(40)33-29/h5-7,10-11,20,25,32,39H,2-4,8-9,12-19,21H2,1H3,(H,33,40)
InChIKeyBPLHVQQXDAEXIG-UHFFFAOYSA-N
MW591.71 g/mol
LogP2.86
Rot. Bonds14

About N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide (PubChem CID 59290429) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide
PubChem CID59290429
Molecular FormulaC31H41N7O5
Molecular Weight591.71 g/mol
Exact Mass591.32
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide
SMILESCn1nnnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1
InChIInChI=1S/C31H41N7O5/c1-37-31(34-35-36-37)24-7-5-6-22(20-24)13-18-42-19-14-28(41)38(25-8-3-2-4-9-25)17-16-32-15-12-23-10-11-26(39)29-30(23)43-21-27(40)33-29/h5-7,10-11,20,25,32,39H,2-4,8-9,12-19,21H2,1H3,(H,33,40)
InChIKeyBPLHVQQXDAEXIG-UHFFFAOYSA-N
XLogP2.86
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide (CID 59290429) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide is Cn1nnnc1-c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide?
The InChIKey is BPLHVQQXDAEXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-37-31(34-35-36-37)24-7-5-6-22(20-24)13-18-42-19-14-28(41)38(25-8-3-2-4-9-25)17-16-32-15-12-23-10-11-26(39)29-30(23)43-21-27(40)33-29/h5-7,10-11,20,25,32,39H,2-4,8-9,12-19,21H2,1H3,(H,33,40).
What are the key properties of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide?
N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide has a molecular weight of 591.71 g/mol, XLogP of 2.86, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltetrazol-5-yl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 59290429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).