2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C27H34N4O3S — CID 142585121

IUPAC2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(CSC)cc4)CC3)C2=O)ccc1/C(=C/N)CN
InChIInChI=1S/C27H34N4O3S/c1-34-24-15-22(7-8-23(24)21(16-28)17-29)31-14-11-27(26(31)33)9-12-30(13-10-27)25(32)20-5-3-19(4-6-20)18-35-2/h3-8,15-16H,9-14,17-18,28-29H2,1-2H3/b21-16+
InChIKeyFSRXJVNIKWEGDM-LTGZKZEYSA-N
MW494.66 g/mol
LogP3.48
Rot. Bonds7

About 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585121) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142585121
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(CSC)cc4)CC3)C2=O)ccc1/C(=C/N)CN
InChIInChI=1S/C27H34N4O3S/c1-34-24-15-22(7-8-23(24)21(16-28)17-29)31-14-11-27(26(31)33)9-12-30(13-10-27)25(32)20-5-3-19(4-6-20)18-35-2/h3-8,15-16H,9-14,17-18,28-29H2,1-2H3/b21-16+
InChIKeyFSRXJVNIKWEGDM-LTGZKZEYSA-N
XLogP3.48
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 142585034
2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 142585153
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)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(3-fluoro-4-methoxyphenyl)sulfanyl-2,8-diazaspiro[4.5]decan-1-one
CID 167231335
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
[(Z)-3-amino-2-[4-[8-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]benzoyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]-2-methoxyphenyl]prop-2-enylidene]azanium
CID 142585046
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-[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-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-(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-(2,4,6-trimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-1-one
CID 167231911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 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) is 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4ccc(CSC)cc4)CC3)C2=O)ccc1/C(=C/N)CN.
What is the InChIKey of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is FSRXJVNIKWEGDM-LTGZKZEYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-34-24-15-22(7-8-23(24)21(16-28)17-29)31-14-11-27(26(31)33)9-12-30(13-10-27)25(32)20-5-3-19(4-6-20)18-35-2/h3-8,15-16H,9-14,17-18,28-29H2,1-2H3/b21-16+.
What are the key properties of 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 494.66 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-methoxyphenyl]-8-[4-(methylsulfanylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).