2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one

C27H32N4O3 — CID 142585054

IUPAC2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES[H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(CC)cc4)CC3)C2=O)cc1OC
InChIInChI=1S/C27H32N4O3/c1-3-19-4-6-20(7-5-19)25(32)30-13-10-27(11-14-30)12-15-31(26(27)33)22-8-9-23(21(17-28)18-29)24(16-22)34-2/h4-9,16-18,28H,3,10-15,29H2,1-2H3/b21-18+,28-17+
InChIKeyGAJBTKNLCMGRDE-BBULJDKGSA-N
MW460.58 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585054) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142585054
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES[H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(CC)cc4)CC3)C2=O)cc1OC
InChIInChI=1S/C27H32N4O3/c1-3-19-4-6-20(7-5-19)25(32)30-13-10-27(11-14-30)12-15-31(26(27)33)22-8-9-23(21(17-28)18-29)24(16-22)34-2/h4-9,16-18,28H,3,10-15,29H2,1-2H3/b21-18+,28-17+
InChIKeyGAJBTKNLCMGRDE-BBULJDKGSA-N
XLogP3.87
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
CID 167231921
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 142585106
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(cyclopentylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167231951
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one
CID 167231911
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(4-cyclohexylpiperazin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167231341
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167231588
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(2-phenylmethoxyethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167231208
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167231280
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167231350
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 167231589
N-[3-[[4-[4-[2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]phenyl]methanesulfinamide
CID 167231214
2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 142585121

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one (CID 142585054) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(CC)cc4)CC3)C2=O)cc1OC.
What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is GAJBTKNLCMGRDE-BBULJDKGSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-3-19-4-6-20(7-5-19)25(32)30-13-10-27(11-14-30)12-15-31(26(27)33)22-8-9-23(21(17-28)18-29)24(16-22)34-2/h4-9,16-18,28H,3,10-15,29H2,1-2H3/b21-18+,28-17+.
What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 460.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).