5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine

C42H63BrN6O2 — CID 160619246

IUPAC5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine
SMILESBrc1ccc2c(c1)CC1(CCN(C3CCC3)CC1)O2.CN1CCN(c2ccc3c(c2)CC2(CCN(C4CCC4)CC2)O3)CC1.CN1CCNCC1
InChIInChI=1S/C21H31N3O.C16H20BrNO.C5H12N2/c1-22-11-13-24(14-12-22)19-5-6-20-17(15-19)16-21(25-20)7-9-23(10-8-21)18-3-2-4-18;17-13-4-5-15-12(10-13)11-16(19-15)6-8-18(9-7-16)14-2-1-3-14;1-7-4-2-6-3-5-7/h5-6,15,18H,2-4,7-14,16H2,1H3;4-5,10,14H,1-3,6-9,11H2;6H,2-5H2,1H3
InChIKeyRGMJFRYEQUKION-UHFFFAOYSA-N
MW763.91 g/mol
LogP6.05
Rot. Bonds3

About 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine

5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine (PubChem CID 160619246) has the molecular formula C42H63BrN6O2 and a molecular weight of 763.91 g/mol. Its IUPAC name is 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine.

Molecular Properties

Compound Name5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine
PubChem CID160619246
Molecular FormulaC42H63BrN6O2
Molecular Weight763.91 g/mol
Exact Mass762.42
IUPAC Name5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine
SMILESBrc1ccc2c(c1)CC1(CCN(C3CCC3)CC1)O2.CN1CCN(c2ccc3c(c2)CC2(CCN(C4CCC4)CC2)O3)CC1.CN1CCNCC1
InChIInChI=1S/C21H31N3O.C16H20BrNO.C5H12N2/c1-22-11-13-24(14-12-22)19-5-6-20-17(15-19)16-21(25-20)7-9-23(10-8-21)18-3-2-4-18;17-13-4-5-15-12(10-13)11-16(19-15)6-8-18(9-7-16)14-2-1-3-14;1-7-4-2-6-3-5-7/h5-6,15,18H,2-4,7-14,16H2,1H3;4-5,10,14H,1-3,6-9,11H2;6H,2-5H2,1H3
InChIKeyRGMJFRYEQUKION-UHFFFAOYSA-N
XLogP6.05
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.91
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine with MolForge

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Related Compounds

1-(1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine]-5-yl)-N,N-dimethylmethanamine
CID 66821868
(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane
CID 158378765
1'-cyclobutyl-6-piperidin-4-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 58198985
1'-cyclohexylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 58035370
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide
CID 58199081
5-bromo-1'-(1-cyclobutylethyl)spiro[3H-1-benzofuran-2,4'-piperidine];1'-(1-cyclobutylethyl)-5-(1H-indol-5-yl)spiro[3H-1-benzofuran-2,4'-piperidine]
CID 161115878
6-[1-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)piperidin-4-yl]oxy-N-methylpyridine-3-carboxamide
CID 58199187
N-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-N-ethylacetamide
CID 143841918
1'-methyl-6-morpholin-4-ylspiro[3H-1-benzofuran-2,3'-pyrrolidine]
CID 175176145
1'-cyclobutyl-6-(morpholin-4-ylmethyl)spiro[3H-1-benzofuran-2,4'-piperidine]
CID 66821876
(4S)-6-bromo-1'-cyclopropylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-ol
CID 104951108
5-methylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 59833648

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine?
The IUPAC name of 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine (CID 160619246) is 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine.
What is the SMILES notation for 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine?
The canonical SMILES for 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine is Brc1ccc2c(c1)CC1(CCN(C3CCC3)CC1)O2.CN1CCN(c2ccc3c(c2)CC2(CCN(C4CCC4)CC2)O3)CC1.CN1CCNCC1.
What is the InChIKey of 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine?
The InChIKey is RGMJFRYEQUKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.C16H20BrNO.C5H12N2/c1-22-11-13-24(14-12-22)19-5-6-20-17(15-19)16-21(25-20)7-9-23(10-8-21)18-3-2-4-18;17-13-4-5-15-12(10-13)11-16(19-15)6-8-18(9-7-16)14-2-1-3-14;1-7-4-2-6-3-5-7/h5-6,15,18H,2-4,7-14,16H2,1H3;4-5,10,14H,1-3,6-9,11H2;6H,2-5H2,1H3.
What are the key properties of 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine?
5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine has a molecular weight of 763.91 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine];1'-cyclobutyl-5-(4-methylpiperazin-1-yl)spiro[3H-1-benzofuran-2,4'-piperidine];1-methylpiperazine is sourced from PubChem (CID 160619246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).