(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C23H26N4O4 — CID 124830620

IUPAC(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2ccccc2N4)[C@H]3C1=O
InChIInChI=1S/C23H26N4O4/c1-2-26-13-22-8-7-16(31-22)17(18(22)21(26)30)20(29)27-11-9-23(10-12-27)24-15-6-4-3-5-14(15)19(28)25-23/h3-8,16-18,24H,2,9-13H2,1H3,(H,25,28)/t16-,17+,18+,22-/m1/s1
InChIKeyDODCXYFKBXQPCU-BZDHPDOMSA-N
MW422.49 g/mol
LogP0.96
Rot. Bonds2

About (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 124830620) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID124830620
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2ccccc2N4)[C@H]3C1=O
InChIInChI=1S/C23H26N4O4/c1-2-26-13-22-8-7-16(31-22)17(18(22)21(26)30)20(29)27-11-9-23(10-12-27)24-15-6-4-3-5-14(15)19(28)25-23/h3-8,16-18,24H,2,9-13H2,1H3,(H,25,28)/t16-,17+,18+,22-/m1/s1
InChIKeyDODCXYFKBXQPCU-BZDHPDOMSA-N
XLogP0.96
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807074
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
(1S,5S,6R,7R)-3-ethyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95849237
(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
3-[(2-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994
(1R,7S)-3-[(3-methylphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70745943
(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70767403
N-[2-[(1S,7R)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 133122930
N-[2-[(1R,7S)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 70782626
3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 16674506
(1R,7S)-6-(azetidine-1-carbonyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70725174
(1S,7R)-6-(azetidine-1-carbonyl)-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133137755

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 124830620) is (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2ccccc2N4)[C@H]3C1=O.
What is the InChIKey of (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is DODCXYFKBXQPCU-BZDHPDOMSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-26-13-22-8-7-16(31-22)17(18(22)21(26)30)20(29)27-11-9-23(10-12-27)24-15-6-4-3-5-14(15)19(28)25-23/h3-8,16-18,24H,2,9-13H2,1H3,(H,25,28)/t16-,17+,18+,22-/m1/s1.
What are the key properties of (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 422.49 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 124830620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).