bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride

C44H62Cl2N6O7 — CID 70488030

IUPACbis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride
SMILESCOc1cc2c(cc1OC)C(CN1CCN(c3ccccn3)CC1)OCCC2.COc1cc2c(cc1OC)C(CN1CCN(c3ccccn3)CC1)OCCC2.Cl.Cl.O
InChIInChI=1S/2C22H29N3O3.2ClH.H2O/c2*1-26-19-14-17-6-5-13-28-21(18(17)15-20(19)27-2)16-24-9-11-25(12-10-24)22-7-3-4-8-23-22;;;/h2*3-4,7-8,14-15,21H,5-6,9-13,16H2,1-2H3;2*1H;1H2
InChIKeyWSPPFZKKNSZRKH-UHFFFAOYSA-N
MW857.92 g/mol
LogP5.87
Rot. Bonds10

About bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride

bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride (PubChem CID 70488030) has the molecular formula C44H62Cl2N6O7 and a molecular weight of 857.92 g/mol. Its IUPAC name is bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride
PubChem CID70488030
Molecular FormulaC44H62Cl2N6O7
Molecular Weight857.92 g/mol
Exact Mass856.41
IUPAC Namebis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride
SMILESCOc1cc2c(cc1OC)C(CN1CCN(c3ccccn3)CC1)OCCC2.COc1cc2c(cc1OC)C(CN1CCN(c3ccccn3)CC1)OCCC2.Cl.Cl.O
InChIInChI=1S/2C22H29N3O3.2ClH.H2O/c2*1-26-19-14-17-6-5-13-28-21(18(17)15-20(19)27-2)16-24-9-11-25(12-10-24)22-7-3-4-8-23-22;;;/h2*3-4,7-8,14-15,21H,5-6,9-13,16H2,1-2H3;2*1H;1H2
InChIKeyWSPPFZKKNSZRKH-UHFFFAOYSA-N
XLogP5.87
TPSA125.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.92
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine
CID 12828463
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 12686484
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482
1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
CID 12686486
1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 12805490
5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole
CID 12746846
1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 20522674
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28078
1-methyl-4-[[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
CID 126893466
ethane;1-[(1-methylpiperidin-4-yl)methyl]-4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazine
CID 171069831
ethane;1-methyl-4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazine
CID 171070111
1-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-4-methylpiperazine
CID 161491194

Frequently Asked Questions

What is the IUPAC name of bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride?
The IUPAC name of bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride (CID 70488030) is bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride.
What is the SMILES notation for bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride?
The canonical SMILES for bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride is COc1cc2c(cc1OC)C(CN1CCN(c3ccccn3)CC1)OCCC2.COc1cc2c(cc1OC)C(CN1CCN(c3ccccn3)CC1)OCCC2.Cl.Cl.O.
What is the InChIKey of bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride?
The InChIKey is WSPPFZKKNSZRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H29N3O3.2ClH.H2O/c2*1-26-19-14-17-6-5-13-28-21(18(17)15-20(19)27-2)16-24-9-11-25(12-10-24)22-7-3-4-8-23-22;;;/h2*3-4,7-8,14-15,21H,5-6,9-13,16H2,1-2H3;2*1H;1H2.
What are the key properties of bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride?
bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride has a molecular weight of 857.92 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride is sourced from PubChem (CID 70488030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).