tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C32H45N3O4 — CID 25066051

IUPACtert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)C2c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C32H45N3O4/c1-23(2)22-25-8-12-26(13-9-25)28-33(6)32(17-20-34(21-18-32)30(37)39-31(3,4)5)29(36)35(28)19-16-24-10-14-27(38-7)15-11-24/h8-15,23,28H,16-22H2,1-7H3
InChIKeyPMOXEJMQZYPKLF-UHFFFAOYSA-N
MW535.73 g/mol
LogP5.68
Rot. Bonds7

About tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 25066051) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID25066051
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Nametert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)C2c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C32H45N3O4/c1-23(2)22-25-8-12-26(13-9-25)28-33(6)32(17-20-34(21-18-32)30(37)39-31(3,4)5)29(36)35(28)19-16-24-10-14-27(38-7)15-11-24/h8-15,23,28H,16-22H2,1-7H3
InChIKeyPMOXEJMQZYPKLF-UHFFFAOYSA-N
XLogP5.68
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 143600030
2-(4-cyclopropylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-N,1-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 25066663
2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 68868109
8-(cyclopentanecarbonyl)-2-[4-(difluoromethoxy)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25065836
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986
tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate
CID 130202702
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
CID 91269871
2-(4-tert-butylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(2-methylpropyl)imidazolidin-4-one
CID 68733440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 25066051) is tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is COc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)C2c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is PMOXEJMQZYPKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-23(2)22-25-8-12-26(13-9-25)28-33(6)32(17-20-34(21-18-32)30(37)39-31(3,4)5)29(36)35(28)19-16-24-10-14-27(38-7)15-11-24/h8-15,23,28H,16-22H2,1-7H3.
What are the key properties of tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 535.73 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 25066051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).