6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid

C18H19BrN4O4 — CID 146585123

IUPAC6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
SMILESO=C(NC1CC2(CCN(C(=O)O)CC2)Oc2ccc(Br)cc21)c1ccn[nH]1
InChIInChI=1S/C18H19BrN4O4/c19-11-1-2-15-12(9-11)14(21-16(24)13-3-6-20-22-13)10-18(27-15)4-7-23(8-5-18)17(25)26/h1-3,6,9,14H,4-5,7-8,10H2,(H,20,22)(H,21,24)(H,25,26)
InChIKeyOVIKEYDLUNHPLY-UHFFFAOYSA-N
MW435.28 g/mol
LogP2.94
Rot. Bonds2

About 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid

6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid (PubChem CID 146585123) has the molecular formula C18H19BrN4O4 and a molecular weight of 435.28 g/mol. Its IUPAC name is 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
PubChem CID146585123
Molecular FormulaC18H19BrN4O4
Molecular Weight435.28 g/mol
Exact Mass434.06
IUPAC Name6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
SMILESO=C(NC1CC2(CCN(C(=O)O)CC2)Oc2ccc(Br)cc21)c1ccn[nH]1
InChIInChI=1S/C18H19BrN4O4/c19-11-1-2-15-12(9-11)14(21-16(24)13-3-6-20-22-13)10-18(27-15)4-7-23(8-5-18)17(25)26/h1-3,6,9,14H,4-5,7-8,10H2,(H,20,22)(H,21,24)(H,25,26)
InChIKeyOVIKEYDLUNHPLY-UHFFFAOYSA-N
XLogP2.94
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-bromo-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-pyrazole-5-carboxamide
CID 137386151
N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide
CID 137386148
4-(1H-indazole-7-carbonylamino)-6-methoxycarbonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
CID 174999622
4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
CID 146585142
ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386121
methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 147372178
ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386111
6-bromo-N,1'-diethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 114713417
ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 155540941
N-(azetidin-3-yl)-1H-pyrazole-5-carboxamide
CID 66187687
N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1H-pyrazole-5-carboxamide
CID 99955518
methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 153495831

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid (CID 146585123) is 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid is O=C(NC1CC2(CCN(C(=O)O)CC2)Oc2ccc(Br)cc21)c1ccn[nH]1.
What is the InChIKey of 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid?
The InChIKey is OVIKEYDLUNHPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O4/c19-11-1-2-15-12(9-11)14(21-16(24)13-3-6-20-22-13)10-18(27-15)4-7-23(8-5-18)17(25)26/h1-3,6,9,14H,4-5,7-8,10H2,(H,20,22)(H,21,24)(H,25,26).
What are the key properties of 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid?
6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid has a molecular weight of 435.28 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 146585123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).