8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

C23H33N5O3 — CID 175679983

IUPAC8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
SMILESCc1cc(CN(Cc2ccc(OCC(C)C)cc2)C2=NC3(CCN(C)CC3)ON2)no1
InChIInChI=1S/C23H33N5O3/c1-17(2)16-29-21-7-5-19(6-8-21)14-28(15-20-13-18(3)30-25-20)22-24-23(31-26-22)9-11-27(4)12-10-23/h5-8,13,17H,9-12,14-16H2,1-4H3,(H,24,26)
InChIKeyXJZMXKXASLIFGY-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.33
Rot. Bonds7

About 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (PubChem CID 175679983) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.

Molecular Properties

Compound Name8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
PubChem CID175679983
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
SMILESCc1cc(CN(Cc2ccc(OCC(C)C)cc2)C2=NC3(CCN(C)CC3)ON2)no1
InChIInChI=1S/C23H33N5O3/c1-17(2)16-29-21-7-5-19(6-8-21)14-28(15-20-13-18(3)30-25-20)22-24-23(31-26-22)9-11-27(4)12-10-23/h5-8,13,17H,9-12,14-16H2,1-4H3,(H,24,26)
InChIKeyXJZMXKXASLIFGY-UHFFFAOYSA-N
XLogP3.33
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The IUPAC name of 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (CID 175679983) is 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.
What is the SMILES notation for 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The canonical SMILES for 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is Cc1cc(CN(Cc2ccc(OCC(C)C)cc2)C2=NC3(CCN(C)CC3)ON2)no1.
What is the InChIKey of 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The InChIKey is XJZMXKXASLIFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-17(2)16-29-21-7-5-19(6-8-21)14-28(15-20-13-18(3)30-25-20)22-24-23(31-26-22)9-11-27(4)12-10-23/h5-8,13,17H,9-12,14-16H2,1-4H3,(H,24,26).
What are the key properties of 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine has a molecular weight of 427.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is sourced from PubChem (CID 175679983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).