ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C23H24BrN5O4 — CID 155527721

IUPACethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3n[nH]nc13)c1cc(Br)ccc1O2
InChIInChI=1S/C23H24BrN5O4/c1-2-32-22(31)29-10-8-23(9-11-29)13-18(16-12-14(24)6-7-19(16)33-23)25-21(30)15-4-3-5-17-20(15)27-28-26-17/h3-7,12,18H,2,8-11,13H2,1H3,(H,25,30)(H,26,27,28)/t18-/m0/s1
InChIKeyNPPPHMWXBBQXEC-SFHVURJKSA-N
MW514.38 g/mol
LogP3.97
Rot. Bonds3

About ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 155527721) has the molecular formula C23H24BrN5O4 and a molecular weight of 514.38 g/mol. Its IUPAC name is ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID155527721
Molecular FormulaC23H24BrN5O4
Molecular Weight514.38 g/mol
Exact Mass513.10
IUPAC Nameethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3n[nH]nc13)c1cc(Br)ccc1O2
InChIInChI=1S/C23H24BrN5O4/c1-2-32-22(31)29-10-8-23(9-11-29)13-18(16-12-14(24)6-7-19(16)33-23)25-21(30)15-4-3-5-17-20(15)27-28-26-17/h3-7,12,18H,2,8-11,13H2,1H3,(H,25,30)(H,26,27,28)/t18-/m0/s1
InChIKeyNPPPHMWXBBQXEC-SFHVURJKSA-N
XLogP3.97
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 155527721) is ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3n[nH]nc13)c1cc(Br)ccc1O2.
What is the InChIKey of ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is NPPPHMWXBBQXEC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24BrN5O4/c1-2-32-22(31)29-10-8-23(9-11-29)13-18(16-12-14(24)6-7-19(16)33-23)25-21(30)15-4-3-5-17-20(15)27-28-26-17/h3-7,12,18H,2,8-11,13H2,1H3,(H,25,30)(H,26,27,28)/t18-/m0/s1.
What are the key properties of ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 514.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2H-benzotriazole-4-carbonylamino)-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 155527721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).