1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one

C67H78N6O9 — CID 159087539

IUPAC1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.Cc1cccc(CCC(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC1)CO2
InChIInChI=1S/C23H28N2O2.C22H24N2O4.C22H26N2O3/c1-17-3-2-4-18(13-17)6-8-22(26)25-11-9-23(10-12-25)16-27-21-7-5-19(15-24)14-20(21)23;23-12-16-2-3-18-17(9-16)22(13-26-18)5-7-24(8-6-22)21(25)11-15-1-4-19-20(10-15)28-14-27-19;1-26-18-4-2-3-16(11-18)13-21(25)24-9-7-22(8-10-24)15-27-20-6-5-17(14-23)12-19(20)22/h2-5,7,13-14H,6,8-12,15-16,24H2,1H3;1-4,9-10H,5-8,11-14,23H2;2-6,11-12H,7-10,13-15,23H2,1H3
InChIKeyKBQAHUBQQSKTAE-UHFFFAOYSA-N
MW1111.39 g/mol
LogP8.36
Rot. Bonds11

About 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one

1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 159087539) has the molecular formula C67H78N6O9 and a molecular weight of 1111.39 g/mol. Its IUPAC name is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one
PubChem CID159087539
Molecular FormulaC67H78N6O9
Molecular Weight1111.39 g/mol
Exact Mass1110.58
IUPAC Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.Cc1cccc(CCC(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC1)CO2
InChIInChI=1S/C23H28N2O2.C22H24N2O4.C22H26N2O3/c1-17-3-2-4-18(13-17)6-8-22(26)25-11-9-23(10-12-25)16-27-21-7-5-19(15-24)14-20(21)23;23-12-16-2-3-18-17(9-16)22(13-26-18)5-7-24(8-6-22)21(25)11-15-1-4-19-20(10-15)28-14-27-19;1-26-18-4-2-3-16(11-18)13-21(25)24-9-7-22(8-10-24)15-27-20-6-5-17(14-23)12-19(20)22/h2-5,7,13-14H,6,8-12,15-16,24H2,1H3;1-4,9-10H,5-8,11-14,23H2;2-6,11-12H,7-10,13-15,23H2,1H3
InChIKeyKBQAHUBQQSKTAE-UHFFFAOYSA-N
XLogP8.36
TPSA194.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.39
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one (CID 159087539) is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one is COc1cccc(CC(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.Cc1cccc(CCC(=O)N2CCC3(CC2)COc2ccc(CN)cc23)c1.NCc1ccc2c(c1)C1(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC1)CO2.
What is the InChIKey of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is KBQAHUBQQSKTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.C22H24N2O4.C22H26N2O3/c1-17-3-2-4-18(13-17)6-8-22(26)25-11-9-23(10-12-25)16-27-21-7-5-19(15-24)14-20(21)23;23-12-16-2-3-18-17(9-16)22(13-26-18)5-7-24(8-6-22)21(25)11-15-1-4-19-20(10-15)28-14-27-19;1-26-18-4-2-3-16(11-18)13-21(25)24-9-7-22(8-10-24)15-27-20-6-5-17(14-23)12-19(20)22/h2-5,7,13-14H,6,8-12,15-16,24H2,1H3;1-4,9-10H,5-8,11-14,23H2;2-6,11-12H,7-10,13-15,23H2,1H3.
What are the key properties of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one?
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 1111.39 g/mol, XLogP of 8.36, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(1,3-benzodioxol-5-yl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(3-methoxyphenyl)ethanone;1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 159087539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).