ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C26H30N4O4 — CID 155540941

IUPACethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(CC)ccc1O2
InChIInChI=1S/C26H30N4O4/c1-3-17-8-9-22-20(14-17)21(28-24(31)19-7-5-6-18-16-27-29-23(18)19)15-26(34-22)10-12-30(13-11-26)25(32)33-4-2/h5-9,14,16,21H,3-4,10-13,15H2,1-2H3,(H,27,29)(H,28,31)/t21-/m0/s1
InChIKeyURKNFBQKAOGVDE-NRFANRHFSA-N
MW462.55 g/mol
LogP4.37
Rot. Bonds4

About ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 155540941) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID155540941
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Nameethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(CC)ccc1O2
InChIInChI=1S/C26H30N4O4/c1-3-17-8-9-22-20(14-17)21(28-24(31)19-7-5-6-18-16-27-29-23(18)19)15-26(34-22)10-12-30(13-11-26)25(32)33-4-2/h5-9,14,16,21H,3-4,10-13,15H2,1-2H3,(H,27,29)(H,28,31)/t21-/m0/s1
InChIKeyURKNFBQKAOGVDE-NRFANRHFSA-N
XLogP4.37
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 155540941) is ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(CC)ccc1O2.
What is the InChIKey of ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is URKNFBQKAOGVDE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-3-17-8-9-22-20(14-17)21(28-24(31)19-7-5-6-18-16-27-29-23(18)19)15-26(34-22)10-12-30(13-11-26)25(32)33-4-2/h5-9,14,16,21H,3-4,10-13,15H2,1-2H3,(H,27,29)(H,28,31)/t21-/m0/s1.
What are the key properties of ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 155540941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).