methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate

C28H33N3O4 — CID 74226866

IUPACmethyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1
InChIInChI=1S/C28H33N3O4/c1-35-27(34)22-9-3-2-8-21(22)25(32)31-19-14-28(20-31)12-17-30(18-13-28)26(33)23-10-4-5-11-24(23)29-15-6-7-16-29/h2-7,10-11,15-16,21-22H,8-9,12-14,17-20H2,1H3/t21-,22+/m1/s1
InChIKeyOKIHSLZEOIBBJM-YADHBBJMSA-N
MW475.59 g/mol
LogP3.69
Rot. Bonds4

About methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate (PubChem CID 74226866) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
PubChem CID74226866
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Namemethyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1
InChIInChI=1S/C28H33N3O4/c1-35-27(34)22-9-3-2-8-21(22)25(32)31-19-14-28(20-31)12-17-30(18-13-28)26(33)23-10-4-5-11-24(23)29-15-6-7-16-29/h2-7,10-11,15-16,21-22H,8-9,12-14,17-20H2,1H3/t21-,22+/m1/s1
InChIKeyOKIHSLZEOIBBJM-YADHBBJMSA-N
XLogP3.69
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate (CID 74226866) is methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1.
What is the InChIKey of methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is OKIHSLZEOIBBJM-YADHBBJMSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-35-27(34)22-9-3-2-8-21(22)25(32)31-19-14-28(20-31)12-17-30(18-13-28)26(33)23-10-4-5-11-24(23)29-15-6-7-16-29/h2-7,10-11,15-16,21-22H,8-9,12-14,17-20H2,1H3/t21-,22+/m1/s1.
What are the key properties of methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 74226866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).