N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C28H32ClN3O4 — CID 6078595

IUPACN-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCC2(CCN(C(=O)COc3ccccc3C)CC2)C1
InChIInChI=1S/C28H32ClN3O4/c1-20-5-3-4-6-25(20)36-18-27(35)31-14-11-28(12-15-31)13-16-32(19-28)26(34)10-8-22-7-9-23(29)17-24(22)30-21(2)33/h3-10,17H,11-16,18-19H2,1-2H3,(H,30,33)/b10-8+
InChIKeyRXOMRQBXTVMVKU-CSKARUKUSA-N
MW510.03 g/mol
LogP4.54
Rot. Bonds6

About N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 6078595) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID6078595
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC NameN-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCC2(CCN(C(=O)COc3ccccc3C)CC2)C1
InChIInChI=1S/C28H32ClN3O4/c1-20-5-3-4-6-25(20)36-18-27(35)31-14-11-28(12-15-31)13-16-32(19-28)26(34)10-8-22-7-9-23(29)17-24(22)30-21(2)33/h3-10,17H,11-16,18-19H2,1-2H3,(H,30,33)/b10-8+
InChIKeyRXOMRQBXTVMVKU-CSKARUKUSA-N
XLogP4.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]acetamide
CID 74225151
[2-methyl-1-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopropan-2-yl] acetate
CID 3759568
2-benzyl-8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70750695
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 3607871
N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 10001921
6-chloro-1'-[2-(2-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735131
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 19296977
1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone
CID 3859343
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726941
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 6078595) is N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCC2(CCN(C(=O)COc3ccccc3C)CC2)C1.
What is the InChIKey of N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is RXOMRQBXTVMVKU-CSKARUKUSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-20-5-3-4-6-25(20)36-18-27(35)31-14-11-28(12-15-31)13-16-32(19-28)26(34)10-8-22-7-9-23(29)17-24(22)30-21(2)33/h3-10,17H,11-16,18-19H2,1-2H3,(H,30,33)/b10-8+.
What are the key properties of N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 510.03 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(E)-3-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 6078595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).