N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide

C17H28N4O3 — CID 166115640

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide
SMILESC=CC(=C)N1CCOC2(C1)CN(C(=O)N(C)C(C(N)=O)C(C)C)C2
InChIInChI=1S/C17H28N4O3/c1-6-13(4)20-7-8-24-17(9-20)10-21(11-17)16(23)19(5)14(12(2)3)15(18)22/h6,12,14H,1,4,7-11H2,2-3,5H3,(H2,18,22)
InChIKeyAVDVVZRAEXIGJN-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.63
Rot. Bonds5

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide (PubChem CID 166115640) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide
PubChem CID166115640
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide
SMILESC=CC(=C)N1CCOC2(C1)CN(C(=O)N(C)C(C(N)=O)C(C)C)C2
InChIInChI=1S/C17H28N4O3/c1-6-13(4)20-7-8-24-17(9-20)10-21(11-17)16(23)19(5)14(12(2)3)15(18)22/h6,12,14H,1,4,7-11H2,2-3,5H3,(H2,18,22)
InChIKeyAVDVVZRAEXIGJN-UHFFFAOYSA-N
XLogP0.63
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide (CID 166115640) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide is C=CC(=C)N1CCOC2(C1)CN(C(=O)N(C)C(C(N)=O)C(C)C)C2.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide?
The InChIKey is AVDVVZRAEXIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-6-13(4)20-7-8-24-17(9-20)10-21(11-17)16(23)19(5)14(12(2)3)15(18)22/h6,12,14H,1,4,7-11H2,2-3,5H3,(H2,18,22).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-8-buta-1,3-dien-2-yl-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 166115640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).