methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate

C31H41N3O4 — CID 130202364

IUPACmethyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate
SMILESCOC(=O)CNCC1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(OC)cc1)C(=O)N2CC1CCC1
InChIInChI=1S/C31H41N3O4/c1-37-27-13-11-25(12-14-27)20-33-23-31(34(29(33)36)21-24-7-6-8-24)17-15-30(16-18-31,22-32-19-28(35)38-2)26-9-4-3-5-10-26/h3-5,9-14,24,32H,6-8,15-23H2,1-2H3
InChIKeyYQYOGANQJZSZEJ-UHFFFAOYSA-N
MW519.69 g/mol
LogP4.75
Rot. Bonds10

About methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate

methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate (PubChem CID 130202364) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate
PubChem CID130202364
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Namemethyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate
SMILESCOC(=O)CNCC1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(OC)cc1)C(=O)N2CC1CCC1
InChIInChI=1S/C31H41N3O4/c1-37-27-13-11-25(12-14-27)20-33-23-31(34(29(33)36)21-24-7-6-8-24)17-15-30(16-18-31,22-32-19-28(35)38-2)26-9-4-3-5-10-26/h3-5,9-14,24,32H,6-8,15-23H2,1-2H3
InChIKeyYQYOGANQJZSZEJ-UHFFFAOYSA-N
XLogP4.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one;hydrochloride
CID 130202319
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 162216107
1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130202413
1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-8-[methyl(prop-2-enyl)amino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202613
8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-ylmethyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202575
1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-8-[methyl(2-methylpropyl)amino]-1,3-diazaspiro[4.5]decan-2-one
CID 155200018
8-(dimethylamino)-1-[(1-methoxycyclobutyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202569
8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202429
8-(dimethylamino)-1-(3-hydroxypropyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202565
1-(cyclobutylmethyl)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxopropyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130201035
1-(cyclobutylmethyl)-8-(dimethylamino)-8-phenyl-3-(pyrimidin-2-ylmethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 130202422
8-(dimethylamino)-1-(3-hydroxy-3-methylbutyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130202404

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate?
The IUPAC name of methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate (CID 130202364) is methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate?
The canonical SMILES for methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate is COC(=O)CNCC1(c2ccccc2)CCC2(CC1)CN(Cc1ccc(OC)cc1)C(=O)N2CC1CCC1.
What is the InChIKey of methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate?
The InChIKey is YQYOGANQJZSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-37-27-13-11-25(12-14-27)20-33-23-31(34(29(33)36)21-24-7-6-8-24)17-15-30(16-18-31,22-32-19-28(35)38-2)26-9-4-3-5-10-26/h3-5,9-14,24,32H,6-8,15-23H2,1-2H3.
What are the key properties of methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate?
methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate has a molecular weight of 519.69 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(cyclobutylmethyl)-3-[(4-methoxyphenyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-8-yl]methylamino]acetate is sourced from PubChem (CID 130202364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).