methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate

C24H26N6O3 — CID 169378179

IUPACmethyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)c2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C24H26N6O3/c1-32-21(31)16-13-17-20(33-19(27-17)12-15-8-4-2-5-9-15)18(14-16)30-23(26)28-22(25)29-24(30)10-6-3-7-11-24/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H4,25,26,28,29)
InChIKeyPDAWXBCEFLQSGH-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.32
Rot. Bonds4

About methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate

methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate (PubChem CID 169378179) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate
PubChem CID169378179
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Namemethyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)c2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C24H26N6O3/c1-32-21(31)16-13-17-20(33-19(27-17)12-15-8-4-2-5-9-15)18(14-16)30-23(26)28-22(25)29-24(30)10-6-3-7-11-24/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H4,25,26,28,29)
InChIKeyPDAWXBCEFLQSGH-UHFFFAOYSA-N
XLogP3.32
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169376581
methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate
CID 168651364
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
CID 141478019
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate
CID 168524164
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
CID 169377785
2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373936
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
CID 169376442
N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide
CID 169374580

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate (CID 169378179) is methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(N2C(N)=NC(N)=NC23CCCCC3)c2oc(Cc3ccccc3)nc2c1.
What is the InChIKey of methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is PDAWXBCEFLQSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-32-21(31)16-13-17-20(33-19(27-17)12-15-8-4-2-5-9-15)18(14-16)30-23(26)28-22(25)29-24(30)10-6-3-7-11-24/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H4,25,26,28,29).
What are the key properties of methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate?
methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 169378179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).