(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one

C25H33ClN4O2 — CID 6243471

IUPAC(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)N1CCC2(CCN(Cc3c(C)nn(C)c3Cl)C2)CC1
InChIInChI=1S/C25H33ClN4O2/c1-4-32-22-8-6-5-7-20(22)9-10-23(31)30-15-12-25(13-16-30)11-14-29(18-25)17-21-19(2)27-28(3)24(21)26/h5-10H,4,11-18H2,1-3H3/b10-9+
InChIKeyXEJYUMUUVMURJH-MDZDMXLPSA-N
MW457.02 g/mol
LogP4.31
Rot. Bonds6

About (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one

(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one (PubChem CID 6243471) has the molecular formula C25H33ClN4O2 and a molecular weight of 457.02 g/mol. Its IUPAC name is (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
PubChem CID6243471
Molecular FormulaC25H33ClN4O2
Molecular Weight457.02 g/mol
Exact Mass456.23
IUPAC Name(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)N1CCC2(CCN(Cc3c(C)nn(C)c3Cl)C2)CC1
InChIInChI=1S/C25H33ClN4O2/c1-4-32-22-8-6-5-7-20(22)9-10-23(31)30-15-12-25(13-16-30)11-14-29(18-25)17-21-19(2)27-28(3)24(21)26/h5-10H,4,11-18H2,1-3H3/b10-9+
InChIKeyXEJYUMUUVMURJH-MDZDMXLPSA-N
XLogP4.31
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one (CID 6243471) is (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one is CCOc1ccccc1/C=C/C(=O)N1CCC2(CCN(Cc3c(C)nn(C)c3Cl)C2)CC1.
What is the InChIKey of (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is XEJYUMUUVMURJH-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H33ClN4O2/c1-4-32-22-8-6-5-7-20(22)9-10-23(31)30-15-12-25(13-16-30)11-14-29(18-25)17-21-19(2)27-28(3)24(21)26/h5-10H,4,11-18H2,1-3H3/b10-9+.
What are the key properties of (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 457.02 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6243471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).