(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C20H27N3O5 — CID 70782116

IUPAC(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC4(CC2)CN(C)C(=O)O4)[C@@H]3C1=O
InChIInChI=1S/C20H27N3O5/c1-12(2)23-11-20-5-4-13(27-20)14(15(20)17(23)25)16(24)22-8-6-19(7-9-22)10-21(3)18(26)28-19/h4-5,12-15H,6-11H2,1-3H3/t13-,14-,15+,20-/m0/s1
InChIKeyVVMBEGGWCZOCOH-CJXDPKRBSA-N
MW389.45 g/mol
LogP0.62
Rot. Bonds2

About (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 70782116) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID70782116
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC4(CC2)CN(C)C(=O)O4)[C@@H]3C1=O
InChIInChI=1S/C20H27N3O5/c1-12(2)23-11-20-5-4-13(27-20)14(15(20)17(23)25)16(24)22-8-6-19(7-9-22)10-21(3)18(26)28-19/h4-5,12-15H,6-11H2,1-3H3/t13-,14-,15+,20-/m0/s1
InChIKeyVVMBEGGWCZOCOH-CJXDPKRBSA-N
XLogP0.62
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Related Compounds

(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
(1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124800312
methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350505
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123747
(1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 51872879
(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 136828972
(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124822212
3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 43831590
(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 135100272
(1S,5S,6R,7S)-3-methyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98066725
(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807567
(1S,5S,6R,7R)-3-[(2R)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088157

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 70782116) is (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CC(C)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC4(CC2)CN(C)C(=O)O4)[C@@H]3C1=O.
What is the InChIKey of (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is VVMBEGGWCZOCOH-CJXDPKRBSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12(2)23-11-20-5-4-13(27-20)14(15(20)17(23)25)16(24)22-8-6-19(7-9-22)10-21(3)18(26)28-19/h4-5,12-15H,6-11H2,1-3H3/t13-,14-,15+,20-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 389.45 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 70782116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).