methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate

C28H36N2O5 — CID 74229091

IUPACmethyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESCCOc1ccccc1/C=C/C(=O)N1CCC2(CC1)CCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC)C2
InChIInChI=1S/C28H36N2O5/c1-3-35-24-11-7-4-8-21(24)12-13-25(31)29-17-14-28(15-18-29)16-19-30(20-28)26(32)22-9-5-6-10-23(22)27(33)34-2/h4-8,11-13,22-23H,3,9-10,14-20H2,1-2H3/b13-12+/t22-,23+/m1/s1
InChIKeyKWBDNURVDTWWBC-DGXQFHRRSA-N
MW480.61 g/mol
LogP3.69
Rot. Bonds6

About methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate (PubChem CID 74229091) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
PubChem CID74229091
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Namemethyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESCCOc1ccccc1/C=C/C(=O)N1CCC2(CC1)CCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC)C2
InChIInChI=1S/C28H36N2O5/c1-3-35-24-11-7-4-8-21(24)12-13-25(31)29-17-14-28(15-18-29)16-19-30(20-28)26(32)22-9-5-6-10-23(22)27(33)34-2/h4-8,11-13,22-23H,3,9-10,14-20H2,1-2H3/b13-12+/t22-,23+/m1/s1
InChIKeyKWBDNURVDTWWBC-DGXQFHRRSA-N
XLogP3.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3804087
methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate
CID 3865024
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518
1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3315070
methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 74226866
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 6243471
methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 3861889
3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
CID 3773312
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate (CID 74229091) is methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate is CCOc1ccccc1/C=C/C(=O)N1CCC2(CC1)CCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)OC)C2.
What is the InChIKey of methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is KWBDNURVDTWWBC-DGXQFHRRSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-3-35-24-11-7-4-8-21(24)12-13-25(31)29-17-14-28(15-18-29)16-19-30(20-28)26(32)22-9-5-6-10-23(22)27(33)34-2/h4-8,11-13,22-23H,3,9-10,14-20H2,1-2H3/b13-12+/t22-,23+/m1/s1.
What are the key properties of methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 3.69, 6 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-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 74229091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).