ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate

C21H30N4O3 — CID 57000336

IUPACethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
SMILES[H]/N=C(\N)c1ccc(C2=CC3(CCN(CCCCC(=O)OCC)CC3)ON2)cc1
InChIInChI=1S/C21H30N4O3/c1-2-27-19(26)5-3-4-12-25-13-10-21(11-14-25)15-18(24-28-21)16-6-8-17(9-7-16)20(22)23/h6-9,15,24H,2-5,10-14H2,1H3,(H3,22,23)
InChIKeyVDZLWZDXSDBGFN-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.41
Rot. Bonds8

About ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate

ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate (PubChem CID 57000336) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
PubChem CID57000336
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nameethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
SMILES[H]/N=C(\N)c1ccc(C2=CC3(CCN(CCCCC(=O)OCC)CC3)ON2)cc1
InChIInChI=1S/C21H30N4O3/c1-2-27-19(26)5-3-4-12-25-13-10-21(11-14-25)15-18(24-28-21)16-6-8-17(9-7-16)20(22)23/h6-9,15,24H,2-5,10-14H2,1H3,(H3,22,23)
InChIKeyVDZLWZDXSDBGFN-UHFFFAOYSA-N
XLogP2.41
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate?
The IUPAC name of ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate (CID 57000336) is ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate is [H]/N=C(\N)c1ccc(C2=CC3(CCN(CCCCC(=O)OCC)CC3)ON2)cc1.
What is the InChIKey of ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate?
The InChIKey is VDZLWZDXSDBGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-27-19(26)5-3-4-12-25-13-10-21(11-14-25)15-18(24-28-21)16-6-8-17(9-7-16)20(22)23/h6-9,15,24H,2-5,10-14H2,1H3,(H3,22,23).
What are the key properties of ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate?
ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate has a molecular weight of 386.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate is sourced from PubChem (CID 57000336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).