N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide

C25H27BrN4O3 — CID 137386148

IUPACN-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide
SMILESCCCC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C25H27BrN4O3/c1-2-4-22(31)30-11-9-25(10-12-30)14-20(19-13-17(26)7-8-21(19)33-25)28-24(32)18-6-3-5-16-15-27-29-23(16)18/h3,5-8,13,15,20H,2,4,9-12,14H2,1H3,(H,27,29)(H,28,32)
InChIKeyBGTUZOSEZNWQIA-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.74
Rot. Bonds4

About N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide

N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide (PubChem CID 137386148) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide
PubChem CID137386148
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC NameN-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide
SMILESCCCC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C25H27BrN4O3/c1-2-4-22(31)30-11-9-25(10-12-30)14-20(19-13-17(26)7-8-21(19)33-25)28-24(32)18-6-3-5-16-15-27-29-23(16)18/h3,5-8,13,15,20H,2,4,9-12,14H2,1H3,(H,27,29)(H,28,32)
InChIKeyBGTUZOSEZNWQIA-UHFFFAOYSA-N
XLogP4.74
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide?
The IUPAC name of N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide (CID 137386148) is N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide.
What is the SMILES notation for N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide?
The canonical SMILES for N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide is CCCC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2.
What is the InChIKey of N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide?
The InChIKey is BGTUZOSEZNWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-2-4-22(31)30-11-9-25(10-12-30)14-20(19-13-17(26)7-8-21(19)33-25)28-24(32)18-6-3-5-16-15-27-29-23(16)18/h3,5-8,13,15,20H,2,4,9-12,14H2,1H3,(H,27,29)(H,28,32).
What are the key properties of N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide?
N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide has a molecular weight of 511.42 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide is sourced from PubChem (CID 137386148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).