(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride

C26H40ClN5O2 — CID 166083535

IUPAC(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride
SMILESC/N=C(Cl)/C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(\N)c1cc(C2CC2)on1
InChIInChI=1S/C26H40ClN5O2/c1-25(2,3)7-12-31-13-8-26(9-14-31)10-15-32(16-11-26)24(33)21(23(27)29-4)22(28)19-17-20(34-30-19)18-5-6-18/h17-18H,5-16,28H2,1-4H3/b22-21+,29-23-
InChIKeyKEDSZJZBTRODGM-XUVBBSJPSA-N
MW490.09 g/mol
LogP4.63
Rot. Bonds6

About (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride

(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride (PubChem CID 166083535) has the molecular formula C26H40ClN5O2 and a molecular weight of 490.09 g/mol. Its IUPAC name is (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride
PubChem CID166083535
Molecular FormulaC26H40ClN5O2
Molecular Weight490.09 g/mol
Exact Mass489.29
IUPAC Name(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride
SMILESC/N=C(Cl)/C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(\N)c1cc(C2CC2)on1
InChIInChI=1S/C26H40ClN5O2/c1-25(2,3)7-12-31-13-8-26(9-14-31)10-15-32(16-11-26)24(33)21(23(27)29-4)22(28)19-17-20(34-30-19)18-5-6-18/h17-18H,5-16,28H2,1-4H3/b22-21+,29-23-
InChIKeyKEDSZJZBTRODGM-XUVBBSJPSA-N
XLogP4.63
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.09
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride
CID 166083448
(Z)-3-amino-2-[7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.5]nonane-2-carbonyl]-N-methyl-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enimidoyl chloride
CID 166083598
3-amino-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethyl-3-(1,2-oxazol-3-yl)prop-2-enimidoyl chloride
CID 166083702
(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride
CID 166083647
8-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131686885
(5-cyclopropyl-1,2-oxazol-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 121184581
(5-cyclopropyl-1,2-oxazol-3-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113250457
1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123624
N-cyclohexyl-3-pyrrolidin-1-ylpropanamide;5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 145039908
N-[[1-[(2S)-2-aminopropanoyl]-4-methylpiperidin-4-yl]methyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130188190
2-(cyclopropylmethyl)-8-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131686898
1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258478

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride?
The IUPAC name of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride (CID 166083535) is (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride is C/N=C(Cl)/C(C(=O)N1CCC2(CCN(CCC(C)(C)C)CC2)CC1)=C(\N)c1cc(C2CC2)on1.
What is the InChIKey of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride?
The InChIKey is KEDSZJZBTRODGM-XUVBBSJPSA-N. The full InChI is InChI=1S/C26H40ClN5O2/c1-25(2,3)7-12-31-13-8-26(9-14-31)10-15-32(16-11-26)24(33)21(23(27)29-4)22(28)19-17-20(34-30-19)18-5-6-18/h17-18H,5-16,28H2,1-4H3/b22-21+,29-23-.
What are the key properties of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride?
(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride has a molecular weight of 490.09 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride is sourced from PubChem (CID 166083535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).