methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate

C27H33N7O3 — CID 169376581

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C27H33N7O3/c1-37-24(36)20-10-11-21(32-14-16-33(17-15-32)23(35)19-8-4-2-5-9-19)22(18-20)34-26(29)30-25(28)31-27(34)12-6-3-7-13-27/h2,4-5,8-11,18H,3,6-7,12-17H2,1H3,(H4,28,29,30,31)
InChIKeyKZGIQXOTTBLATA-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate

methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate (PubChem CID 169376581) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
PubChem CID169376581
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C27H33N7O3/c1-37-24(36)20-10-11-21(32-14-16-33(17-15-32)23(35)19-8-4-2-5-9-19)22(18-20)34-26(29)30-25(28)31-27(34)12-6-3-7-13-27/h2,4-5,8-11,18H,3,6-7,12-17H2,1H3,(H4,28,29,30,31)
InChIKeyKZGIQXOTTBLATA-UHFFFAOYSA-N
XLogP2.55
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
[4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 169375273
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
CID 169374664
ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate
CID 169375810
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 169377959
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
methyl 3-(4-benzoylpiperazin-1-yl)-4,5-dimethylbenzoate
CID 132548762
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
CID 169373966
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide
CID 169374241

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The IUPAC name of 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) is methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(N2C(N)=NC(N)=NC23CCCCC3)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The InChIKey is KZGIQXOTTBLATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-37-24(36)20-10-11-21(32-14-16-33(17-15-32)23(35)19-8-4-2-5-9-19)22(18-20)34-26(29)30-25(28)31-27(34)12-6-3-7-13-27/h2,4-5,8-11,18H,3,6-7,12-17H2,1H3,(H4,28,29,30,31).
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate has a molecular weight of 503.61 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate is sourced from PubChem (CID 169376581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).