(E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone

C65H70N8O6S2 — CID 159067969

IUPAC(E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone
SMILESCSc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)s1.Cc1cccc2c(C(=O)N3CCC4(CC3)COc3ccc(CN)cc34)c[nH]c12.N#C/C(=C\c1ccccc1)C(=O)N1CCC2(CC1)COc1ccc(CN)cc12
InChIInChI=1S/C23H25N3O2.C23H23N3O2.C19H22N2O2S2/c1-15-3-2-4-17-18(13-25-21(15)17)22(27)26-9-7-23(8-10-26)14-28-20-6-5-16(12-24)11-19(20)23;24-14-18-6-7-21-20(13-18)23(16-28-21)8-10-26(11-9-23)22(27)19(15-25)12-17-4-2-1-3-5-17;1-24-17-5-4-16(25-17)18(22)21-8-6-19(7-9-21)12-23-15-3-2-13(11-20)10-14(15)19/h2-6,11,13,25H,7-10,12,14,24H2,1H3;1-7,12-13H,8-11,14,16,24H2;2-5,10H,6-9,11-12,20H2,1H3/b;19-12+;
InChIKeyJZHIGBDGKIGRFW-OTTKMKOCSA-N
MW1123.46 g/mol
LogP10.00
Rot. Bonds8

About (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone

(E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone (PubChem CID 159067969) has the molecular formula C65H70N8O6S2 and a molecular weight of 1123.46 g/mol. Its IUPAC name is (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone
PubChem CID159067969
Molecular FormulaC65H70N8O6S2
Molecular Weight1123.46 g/mol
Exact Mass1122.49
IUPAC Name(E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone
SMILESCSc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)s1.Cc1cccc2c(C(=O)N3CCC4(CC3)COc3ccc(CN)cc34)c[nH]c12.N#C/C(=C\c1ccccc1)C(=O)N1CCC2(CC1)COc1ccc(CN)cc12
InChIInChI=1S/C23H25N3O2.C23H23N3O2.C19H22N2O2S2/c1-15-3-2-4-17-18(13-25-21(15)17)22(27)26-9-7-23(8-10-26)14-28-20-6-5-16(12-24)11-19(20)23;24-14-18-6-7-21-20(13-18)23(16-28-21)8-10-26(11-9-23)22(27)19(15-25)12-17-4-2-1-3-5-17;1-24-17-5-4-16(25-17)18(22)21-8-6-19(7-9-21)12-23-15-3-2-13(11-20)10-14(15)19/h2-6,11,13,25H,7-10,12,14,24H2,1H3;1-7,12-13H,8-11,14,16,24H2;2-5,10H,6-9,11-12,20H2,1H3/b;19-12+;
InChIKeyJZHIGBDGKIGRFW-OTTKMKOCSA-N
XLogP10.00
TPSA206.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.46
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone with MolForge

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Related Compounds

6-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide;6-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide;6-(1H-indol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide;6-(5-phenylthiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-6-thiophen-2-ylpyridine-2-carboxamide
CID 158998665
(E)-3-(furan-3-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1H-indol-3-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone;(E)-3-pyridin-2-yl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-quinolin-3-yl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one;(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-3-ylprop-2-en-1-one
CID 159084353
N-ethyl-N-[[1-[2-(3-ethylphenyl)ethyl]piperidin-3-yl]methyl]cyclopenta-1,3-diene-1-carboxamide;N-ethyl-N-[[1-[2-(3-ethylphenyl)ethyl]piperidin-3-yl]methyl]-1H-indole-3-carboxamide;N-ethyl-N-[[1-[2-(3-ethylphenyl)ethyl]piperidin-3-yl]methyl]-3H-indole-2-carboxamide;N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide;N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-benzofuran-3-carboxamide;N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 159303423
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(1-ethyl-7-methylindol-3-yl)methanone;(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(furan-3-yl)prop-2-en-1-one;(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 159577376
(E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone
CID 160321093
N-ethyl-N-[[1-[2-(3-ethylphenyl)ethyl]piperidin-3-yl]methyl]-1H-indole-3-carboxamide;N-ethyl-N-[[1-[2-(3-ethylphenyl)ethyl]piperidin-3-yl]methyl]-3H-indole-2-carboxamide;N-ethyl-N-[[1-[2-(3-ethylphenyl)ethyl]piperidin-3-yl]methyl]-3H-pyrrole-2-carboxamide;N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide;N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-benzofuran-3-carboxamide;N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 161012202
(E)-3-(furan-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-3-(furan-3-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;1H-indol-3-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone;(E)-3-pyridin-2-yl-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one;(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-2-ylprop-2-en-1-one;(E)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-thiophen-3-ylprop-2-en-1-one
CID 161821523

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone?
The IUPAC name of (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone (CID 159067969) is (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone.
What is the SMILES notation for (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone?
The canonical SMILES for (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone is CSc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)s1.Cc1cccc2c(C(=O)N3CCC4(CC3)COc3ccc(CN)cc34)c[nH]c12.N#C/C(=C\c1ccccc1)C(=O)N1CCC2(CC1)COc1ccc(CN)cc12.
What is the InChIKey of (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone?
The InChIKey is JZHIGBDGKIGRFW-OTTKMKOCSA-N. The full InChI is InChI=1S/C23H25N3O2.C23H23N3O2.C19H22N2O2S2/c1-15-3-2-4-17-18(13-25-21(15)17)22(27)26-9-7-23(8-10-26)14-28-20-6-5-16(12-24)11-19(20)23;24-14-18-6-7-21-20(13-18)23(16-28-21)8-10-26(11-9-23)22(27)19(15-25)12-17-4-2-1-3-5-17;1-24-17-5-4-16(25-17)18(22)21-8-6-19(7-9-21)12-23-15-3-2-13(11-20)10-14(15)19/h2-6,11,13,25H,7-10,12,14,24H2,1H3;1-7,12-13H,8-11,14,16,24H2;2-5,10H,6-9,11-12,20H2,1H3/b;19-12+;.
What are the key properties of (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone?
(E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone has a molecular weight of 1123.46 g/mol, XLogP of 10.00, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-3-phenylprop-2-enenitrile;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(7-methyl-1H-indol-3-yl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-methylsulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 159067969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).