bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

C75H115Cl2N9O6 — CID 159762646

IUPACbis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CCCC4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CCCC4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl
InChIInChI=1S/2C27H41N3O2.C21H31N3O2.2ClH/c2*1-29(2)18-24-26(31-19-22-7-8-22)12-10-23-25(28-32-27(23)24)11-9-20-13-15-30(16-14-20)17-21-5-3-4-6-21;1-24(2)13-18-20(25-14-16-3-4-16)8-6-17-19(23-26-21(17)18)7-5-15-9-11-22-12-10-15;;/h2*10,12,20-22H,3-9,11,13-19H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H
InChIKeyJWYWWNSYJYTGJI-UHFFFAOYSA-N
MW1309.71 g/mol
LogP15.48
Rot. Bonds28

About bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 159762646) has the molecular formula C75H115Cl2N9O6 and a molecular weight of 1309.71 g/mol. Its IUPAC name is bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

Compound Namebis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
PubChem CID159762646
Molecular FormulaC75H115Cl2N9O6
Molecular Weight1309.71 g/mol
Exact Mass1307.83
IUPAC Namebis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CCCC4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CCCC4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl
InChIInChI=1S/2C27H41N3O2.C21H31N3O2.2ClH/c2*1-29(2)18-24-26(31-19-22-7-8-22)12-10-23-25(28-32-27(23)24)11-9-20-13-15-30(16-14-20)17-21-5-3-4-6-21;1-24(2)13-18-20(25-14-16-3-4-16)8-6-17-19(23-26-21(17)18)7-5-15-9-11-22-12-10-15;;/h2*10,12,20-22H,3-9,11,13-19H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H
InChIKeyJWYWWNSYJYTGJI-UHFFFAOYSA-N
XLogP15.48
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.71
LogP ≤ 515.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The IUPAC name of bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 159762646) is bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.
What is the SMILES notation for bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The canonical SMILES for bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CCCC4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CCCC4)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl.
What is the InChIKey of bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The InChIKey is JWYWWNSYJYTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H41N3O2.C21H31N3O2.2ClH/c2*1-29(2)18-24-26(31-19-22-7-8-22)12-10-23-25(28-32-27(23)24)11-9-20-13-15-30(16-14-20)17-21-5-3-4-6-21;1-24(2)13-18-20(25-14-16-3-4-16)8-6-17-19(23-26-21(17)18)7-5-15-9-11-22-12-10-15;;/h2*10,12,20-22H,3-9,11,13-19H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H.
What are the key properties of bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 1309.71 g/mol, XLogP of 15.48, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 159762646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).