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

C25H27BrN4O4 — CID 137386139

IUPACpropyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C25H27BrN4O4/c1-2-12-33-24(32)30-10-8-25(9-11-30)14-20(19-13-17(26)6-7-21(19)34-25)28-23(31)18-5-3-4-16-15-27-29-22(16)18/h3-7,13,15,20H,2,8-12,14H2,1H3,(H,27,29)(H,28,31)/t20-/m0/s1
InChIKeyNZDGBXPYTZUKEC-FQEVSTJZSA-N
MW527.42 g/mol
LogP4.96
Rot. Bonds4

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

propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 137386139) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namepropyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID137386139
Molecular FormulaC25H27BrN4O4
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Namepropyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C25H27BrN4O4/c1-2-12-33-24(32)30-10-8-25(9-11-30)14-20(19-13-17(26)6-7-21(19)34-25)28-23(31)18-5-3-4-16-15-27-29-22(16)18/h3-7,13,15,20H,2,8-12,14H2,1H3,(H,27,29)(H,28,31)/t20-/m0/s1
InChIKeyNZDGBXPYTZUKEC-FQEVSTJZSA-N
XLogP4.96
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 137386139) is propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2.
What is the InChIKey of propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is NZDGBXPYTZUKEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-2-12-33-24(32)30-10-8-25(9-11-30)14-20(19-13-17(26)6-7-21(19)34-25)28-23(31)18-5-3-4-16-15-27-29-22(16)18/h3-7,13,15,20H,2,8-12,14H2,1H3,(H,27,29)(H,28,31)/t20-/m0/s1.
What are the key properties of propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 527.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 137386139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).