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

C28H33N5O3 — CID 167231922

IUPAC2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES[H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCOCC5)cc4)CC3)C2=O)cc1
InChIInChI=1S/C28H33N5O3/c29-19-23(20-30)21-1-7-25(8-2-21)33-14-11-28(27(33)35)9-12-32(13-10-28)26(34)22-3-5-24(6-4-22)31-15-17-36-18-16-31/h1-8,19-20,29H,9-18,30H2/b23-20+,29-19+
InChIKeyXWFOJXBFHPPROD-QDZVMEFNSA-N
MW487.60 g/mol
LogP3.13
Rot. Bonds5

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

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231922) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID167231922
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES[H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCOCC5)cc4)CC3)C2=O)cc1
InChIInChI=1S/C28H33N5O3/c29-19-23(20-30)21-1-7-25(8-2-21)33-14-11-28(27(33)35)9-12-32(13-10-28)26(34)22-3-5-24(6-4-22)31-15-17-36-18-16-31/h1-8,19-20,29H,9-18,30H2/b23-20+,29-19+
InChIKeyXWFOJXBFHPPROD-QDZVMEFNSA-N
XLogP3.13
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[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-[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-(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-(4-ethylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one
CID 142585054
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-(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-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167231280
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-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-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 167231589

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one (CID 167231922) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-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]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCOCC5)cc4)CC3)C2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is XWFOJXBFHPPROD-QDZVMEFNSA-N. The full InChI is InChI=1S/C28H33N5O3/c29-19-23(20-30)21-1-7-25(8-2-21)33-14-11-28(27(33)35)9-12-32(13-10-28)26(34)22-3-5-24(6-4-22)31-15-17-36-18-16-31/h1-8,19-20,29H,9-18,30H2/b23-20+,29-19+.
What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one?
2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 487.60 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-8-(4-morpholin-4-ylbenzoyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).