[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone

C70H72ClN9O9S — CID 159183037

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CCC4(CC3)COc3ccc(CN)cc34)o2)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cc(Cl)cn4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3cncc(-c4cccs4)c3)CC1)CO2
InChIInChI=1S/C25H26N2O4.C23H23N3O2S.C22H23ClN4O3/c1-29-19-4-2-3-18(14-19)21-7-8-23(31-21)24(28)27-11-9-25(10-12-27)16-30-22-6-5-17(15-26)13-20(22)25;24-12-16-3-4-20-19(10-16)23(15-28-20)5-7-26(8-6-23)22(27)18-11-17(13-25-14-18)21-2-1-9-29-21;23-16-11-25-27(12-16)13-17-2-4-20(30-17)21(28)26-7-5-22(6-8-26)14-29-19-3-1-15(10-24)9-18(19)22/h2-8,13-14H,9-12,15-16,26H2,1H3;1-4,9-11,13-14H,5-8,12,15,24H2;1-4,9,11-12H,5-8,10,13-14,24H2
InChIKeyKNDGDLZNKKPYBU-UHFFFAOYSA-N
MW1250.92 g/mol
LogP11.02
Rot. Bonds11

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone (PubChem CID 159183037) has the molecular formula C70H72ClN9O9S and a molecular weight of 1250.92 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone
PubChem CID159183037
Molecular FormulaC70H72ClN9O9S
Molecular Weight1250.92 g/mol
Exact Mass1249.49
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CCC4(CC3)COc3ccc(CN)cc34)o2)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cc(Cl)cn4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3cncc(-c4cccs4)c3)CC1)CO2
InChIInChI=1S/C25H26N2O4.C23H23N3O2S.C22H23ClN4O3/c1-29-19-4-2-3-18(14-19)21-7-8-23(31-21)24(28)27-11-9-25(10-12-27)16-30-22-6-5-17(15-26)13-20(22)25;24-12-16-3-4-20-19(10-16)23(15-28-20)5-7-26(8-6-23)22(27)18-11-17(13-25-14-18)21-2-1-9-29-21;23-16-11-25-27(12-16)13-17-2-4-20(30-17)21(28)26-7-5-22(6-8-26)14-29-19-3-1-15(10-24)9-18(19)22/h2-8,13-14H,9-12,15-16,26H2,1H3;1-4,9-11,13-14H,5-8,12,15,24H2;1-4,9,11-12H,5-8,10,13-14,24H2
InChIKeyKNDGDLZNKKPYBU-UHFFFAOYSA-N
XLogP11.02
TPSA232.90 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.92
LogP ≤ 511.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone with MolForge

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Related Compounds

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenyl-3-pyridinyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone
CID 159243506
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(benzylsulfanylmethyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-chlorophenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone
CID 162233580

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone (CID 159183037) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone is COc1cccc(-c2ccc(C(=O)N3CCC4(CC3)COc3ccc(CN)cc34)o2)c1.NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cn4cc(Cl)cn4)o3)CC1)CO2.NCc1ccc2c(c1)C1(CCN(C(=O)c3cncc(-c4cccs4)c3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone?
The InChIKey is KNDGDLZNKKPYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4.C23H23N3O2S.C22H23ClN4O3/c1-29-19-4-2-3-18(14-19)21-7-8-23(31-21)24(28)27-11-9-25(10-12-27)16-30-22-6-5-17(15-26)13-20(22)25;24-12-16-3-4-20-19(10-16)23(15-28-20)5-7-26(8-6-23)22(27)18-11-17(13-25-14-18)21-2-1-9-29-21;23-16-11-25-27(12-16)13-17-2-4-20(30-17)21(28)26-7-5-22(6-8-26)14-29-19-3-1-15(10-24)9-18(19)22/h2-8,13-14H,9-12,15-16,26H2,1H3;1-4,9-11,13-14H,5-8,12,15,24H2;1-4,9,11-12H,5-8,10,13-14,24H2.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone has a molecular weight of 1250.92 g/mol, XLogP of 11.02, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-thiophen-2-yl-3-pyridinyl)methanone is sourced from PubChem (CID 159183037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).