ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C24H27BrN2O5 — CID 137386135

IUPACethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1OC)c1cc(Br)ccc1O2
InChIInChI=1S/C24H27BrN2O5/c1-3-31-23(29)27-12-10-24(11-13-27)15-19(18-14-16(25)8-9-21(18)32-24)26-22(28)17-6-4-5-7-20(17)30-2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyMJGWQFNSTKSZTJ-IBGZPJMESA-N
MW503.39 g/mol
LogP4.70
Rot. Bonds4

About ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 137386135) has the molecular formula C24H27BrN2O5 and a molecular weight of 503.39 g/mol. Its IUPAC name is ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID137386135
Molecular FormulaC24H27BrN2O5
Molecular Weight503.39 g/mol
Exact Mass502.11
IUPAC Nameethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1OC)c1cc(Br)ccc1O2
InChIInChI=1S/C24H27BrN2O5/c1-3-31-23(29)27-12-10-24(11-13-27)15-19(18-14-16(25)8-9-21(18)32-24)26-22(28)17-6-4-5-7-20(17)30-2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyMJGWQFNSTKSZTJ-IBGZPJMESA-N
XLogP4.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-butyl]-2-(2-fluoro-ethoxy)-5-bromo-benzamide
CID 16734987
N-(1-benzylpiperidin-4-yl)-6-bromo-2-oxochromene-3-carboxamide
CID 76309902
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-2-oxochromene-3-carboxamide
CID 76331718
5-Bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-2-methoxy-benzamide
CID 11315257
ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386143
Methyl 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]-4-bromophenoxy]methyl]benzoate
CID 145967454
2-(4-Bromophenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2832472
[2-(Morpholine-4-carbonyl)phenyl] 3-bromobenzoate
CID 657858
1'-(3-Bromobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260538
N-((R)-1-Benzyl-pyrrolidin-3-ylmethyl)-5-bromo-2-methoxy-benzamide
CID 10001207
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 15170311
N-((S)-1-Benzyl-pyrrolidin-3-ylmethyl)-5-bromo-2-methoxy-benzamide
CID 44380816

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 137386135) is ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1OC)c1cc(Br)ccc1O2.
What is the InChIKey of ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is MJGWQFNSTKSZTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27BrN2O5/c1-3-31-23(29)27-12-10-24(11-13-27)15-19(18-14-16(25)8-9-21(18)32-24)26-22(28)17-6-4-5-7-20(17)30-2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,26,28)/t19-/m0/s1.
What are the key properties of ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 503.39 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 137386135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).