1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C29H38N4O3 — CID 155214887

IUPAC1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESC/N=C/c1ccc(N2CC3(CCC(NC)(c4ccccc4)CC3)N(CC3(O)CCC3)C2=O)c(OC)c1
InChIInChI=1S/C29H38N4O3/c1-30-19-22-10-11-24(25(18-22)36-3)32-20-27(33(26(32)34)21-28(35)12-7-13-28)14-16-29(31-2,17-15-27)23-8-5-4-6-9-23/h4-6,8-11,18-19,31,35H,7,12-17,20-21H2,1-3H3/b30-19+
InChIKeyODPKPOHROAFDCF-NDZAJKAJSA-N
MW490.65 g/mol
LogP4.33
Rot. Bonds7

About 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 155214887) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID155214887
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESC/N=C/c1ccc(N2CC3(CCC(NC)(c4ccccc4)CC3)N(CC3(O)CCC3)C2=O)c(OC)c1
InChIInChI=1S/C29H38N4O3/c1-30-19-22-10-11-24(25(18-22)36-3)32-20-27(33(26(32)34)21-28(35)12-7-13-28)14-16-29(31-2,17-15-27)23-8-5-4-6-9-23/h4-6,8-11,18-19,31,35H,7,12-17,20-21H2,1-3H3/b30-19+
InChIKeyODPKPOHROAFDCF-NDZAJKAJSA-N
XLogP4.33
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.33
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

8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-3-(2-methylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130201304
2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylsulfanylethyl)acetamide
CID 130249204
N-[1-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-methylpropan-2-yl]acetamide
CID 130202936
N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]aniline
CID 169382646
8-(dimethylamino)-3-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]benzonitrile;8-(ethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-3-(2-methylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 160938008
3-(3,4-dimethoxyphenyl)-N-(1-phenylcyclobutyl)propanamide
CID 51264432
2,6-dimethoxy-N-(1-phenylcyclopropyl)benzamide
CID 110443986
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
(5R)-5-ethyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-phenylimidazolidine-2,4-dione
CID 9296879
(5S)-5-ethyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-phenylimidazolidine-2,4-dione
CID 9296878
4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
CID 122625900

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 155214887) is 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is C/N=C/c1ccc(N2CC3(CCC(NC)(c4ccccc4)CC3)N(CC3(O)CCC3)C2=O)c(OC)c1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is ODPKPOHROAFDCF-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-30-19-22-10-11-24(25(18-22)36-3)32-20-27(33(26(32)34)21-28(35)12-7-13-28)14-16-29(31-2,17-15-27)23-8-5-4-6-9-23/h4-6,8-11,18-19,31,35H,7,12-17,20-21H2,1-3H3/b30-19+.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 490.65 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-3-[2-methoxy-4-(methyliminomethyl)phenyl]-8-(methylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155214887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).