ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate

C25H33N3O4 — CID 124911132

IUPACethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)CC1
InChIInChI=1S/C25H33N3O4/c1-3-32-23(31)16-9-12-28(13-10-16)22(30)19-14-17-8-11-24(19,2)15-25(17)26-20-7-5-4-6-18(20)21(29)27-25/h4-7,16-17,19,26H,3,8-15H2,1-2H3,(H,27,29)/t17-,19-,24+,25+/m1/s1
InChIKeyIRXMXIIOGUWQBI-YHPCMVROSA-N
MW439.56 g/mol
LogP3.17
Rot. Bonds3

About ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate

ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate (PubChem CID 124911132) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate
PubChem CID124911132
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nameethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)CC1
InChIInChI=1S/C25H33N3O4/c1-3-32-23(31)16-9-12-28(13-10-16)22(30)19-14-17-8-11-24(19,2)15-25(17)26-20-7-5-4-6-18(20)21(29)27-25/h4-7,16-17,19,26H,3,8-15H2,1-2H3,(H,27,29)/t17-,19-,24+,25+/m1/s1
InChIKeyIRXMXIIOGUWQBI-YHPCMVROSA-N
XLogP3.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 124976946
2'-(4-ethylpiperazine-1-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212219
1'-methyl-2'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212214
(1'S,2R,2'R,4'R)-1'-methyl-2'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124909813
(1'S,2S,2'R,4'S)-1'-methyl-2'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124998325
2'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1'-methylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-4-one
CID 110212226
ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 124911497
(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one
CID 124911534
(1'S,2R,2'S,4'R)-1'-methyl-4-oxo-N-prop-2-enylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058014
(1'R,2S,2'S,4'R)-N-(2-hydroxyethyl)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95793858
(1'R,2S,2'S,4'S)-1'-methyl-4-oxo-N-propan-2-ylspiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98057921
ethyl 1-[(2R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-3-carboxylate
CID 110212473

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate (CID 124911132) is ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)CC1.
What is the InChIKey of ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate?
The InChIKey is IRXMXIIOGUWQBI-YHPCMVROSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-32-23(31)16-9-12-28(13-10-16)22(30)19-14-17-8-11-24(19,2)15-25(17)26-20-7-5-4-6-18(20)21(29)27-25/h4-7,16-17,19,26H,3,8-15H2,1-2H3,(H,27,29)/t17-,19-,24+,25+/m1/s1.
What are the key properties of ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1'S,2S,2'S,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 124911132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).