benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C30H37N5O5 — CID 176600262

IUPACbenzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCCCCOc1ccc(CN(Cc2coc(C)n2)C2=NC3(CCN(C(=O)OCc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C30H37N5O5/c1-3-4-18-37-27-12-10-24(11-13-27)19-35(20-26-22-38-23(2)31-26)28-32-30(40-33-28)14-16-34(17-15-30)29(36)39-21-25-8-6-5-7-9-25/h5-13,22H,3-4,14-21H2,1-2H3,(H,32,33)
InChIKeyKJGKMOYUJZMTNE-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.18
Rot. Bonds10

About benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 176600262) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID176600262
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Namebenzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCCCCOc1ccc(CN(Cc2coc(C)n2)C2=NC3(CCN(C(=O)OCc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C30H37N5O5/c1-3-4-18-37-27-12-10-24(11-13-27)19-35(20-26-22-38-23(2)31-26)28-32-30(40-33-28)14-16-34(17-15-30)29(36)39-21-25-8-6-5-7-9-25/h5-13,22H,3-4,14-21H2,1-2H3,(H,32,33)
InChIKeyKJGKMOYUJZMTNE-UHFFFAOYSA-N
XLogP5.18
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 176600259
benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 170353572
benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 87392921
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate
CID 16686443
butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 154061296
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 176600262) is benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is CCCCOc1ccc(CN(Cc2coc(C)n2)C2=NC3(CCN(C(=O)OCc4ccccc4)CC3)ON2)cc1.
What is the InChIKey of benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is KJGKMOYUJZMTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-3-4-18-37-27-12-10-24(11-13-27)19-35(20-26-22-38-23(2)31-26)28-32-30(40-33-28)14-16-34(17-15-30)29(36)39-21-25-8-6-5-7-9-25/h5-13,22H,3-4,14-21H2,1-2H3,(H,32,33).
What are the key properties of benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 176600262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).