N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride

C76H110Cl2N14O3 — CID 159691689

IUPACN,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl
InChIInChI=1S/2C27H37N5O.C22H34N4O.2ClH/c2*1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26;1-25(2)16-19-21(26-14-4-3-5-15-26)9-7-18-20(24-27-22(18)19)8-6-17-10-12-23-13-11-17;;/h2*4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3;7,9,17,23H,3-6,8,10-16H2,1-2H3;2*1H
InChIKeyLGRHQVWZHYHTLS-UHFFFAOYSA-N
MW1338.72 g/mol
LogP14.90
Rot. Bonds20

About N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride

N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride (PubChem CID 159691689) has the molecular formula C76H110Cl2N14O3 and a molecular weight of 1338.72 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride
PubChem CID159691689
Molecular FormulaC76H110Cl2N14O3
Molecular Weight1338.72 g/mol
Exact Mass1336.83
IUPAC NameN,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl
InChIInChI=1S/2C27H37N5O.C22H34N4O.2ClH/c2*1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26;1-25(2)16-19-21(26-14-4-3-5-15-26)9-7-18-20(24-27-22(18)19)8-6-17-10-12-23-13-11-17;;/h2*4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3;7,9,17,23H,3-6,8,10-16H2,1-2H3;2*1H
InChIKeyLGRHQVWZHYHTLS-UHFFFAOYSA-N
XLogP14.90
TPSA141.82 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.72
LogP ≤ 514.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride with MolForge

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Related Compounds

2-[2-[3-Fluoro-4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-4-yl]-3-[1-[4-[(9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-yl)amino]phenyl]piperidin-4-yl]propan-1-ol
CID 156145906
3-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,2-benzoxazol-6-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 169879232
3-[4-[1-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,2-benzoxazol-6-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 169879233
3-[4-[1-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,2-benzoxazol-6-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 169879234
3-[4-[1-[1-[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 169879300
N,N-Dimethyl{6-piperidino-3-{2-[1-(pyridin-2-yl)piperidin-4-yl]ethyl}benz[d]isoxazol-7-yl}methylamine
CID 58018843
N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine;dihydrochloride
CID 68920583
7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine
CID 70948324
N-[4-[[4-[[4-[[4-[2-[[1-(4-aminobenzoyl)piperidin-4-yl]amino]-5-chloropyrimidin-4-yl]-3-methyl-1,2-oxazol-5-yl]methyl]-5-chloro-6-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide
CID 139524313
6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole
CID 153493035
N-(5-piperazin-1-yl-2-pyridinyl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine;hydrochloride
CID 156138397
N-(5-piperazin-1-yl-2-pyridinyl)-9-propan-2-yl-[1,2]oxazolo[5,4-h]quinazolin-2-amine
CID 156138398

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride?
The IUPAC name of N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride (CID 159691689) is N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride.
What is the SMILES notation for N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride?
The canonical SMILES for N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride is CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(c4ccccn4)CC3)noc12.CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl.
What is the InChIKey of N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride?
The InChIKey is LGRHQVWZHYHTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H37N5O.C22H34N4O.2ClH/c2*1-30(2)20-23-25(31-16-6-3-7-17-31)12-10-22-24(29-33-27(22)23)11-9-21-13-18-32(19-14-21)26-8-4-5-15-28-26;1-25(2)16-19-21(26-14-4-3-5-15-26)9-7-18-20(24-27-22(18)19)8-6-17-10-12-23-13-11-17;;/h2*4-5,8,10,12,15,21H,3,6-7,9,11,13-14,16-20H2,1-2H3;7,9,17,23H,3-6,8,10-16H2,1-2H3;2*1H.
What are the key properties of N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride?
N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride has a molecular weight of 1338.72 g/mol, XLogP of 14.90, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-piperidin-1-yl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine;bis(N,N-dimethyl-1-[6-piperidin-1-yl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]methanamine);dihydrochloride is sourced from PubChem (CID 159691689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).