bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate

C44H52N6O5 — CID 70163771

IUPACbis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate
SMILESCOc1cc(C(C)N2CCN(c3ccc4ccccc4n3)CC2)ccc1O.COc1cc(C(C)N2CCN(c3ccc4ccccc4n3)CC2)ccc1O.O
InChIInChI=1S/2C22H25N3O2.H2O/c2*1-16(18-7-9-20(26)21(15-18)27-2)24-11-13-25(14-12-24)22-10-8-17-5-3-4-6-19(17)23-22;/h2*3-10,15-16,26H,11-14H2,1-2H3;1H2
InChIKeyKYPUJMNHEPTVJQ-UHFFFAOYSA-N
MW744.94 g/mol
LogP6.84
Rot. Bonds8

About bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate

bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate (PubChem CID 70163771) has the molecular formula C44H52N6O5 and a molecular weight of 744.94 g/mol. Its IUPAC name is bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate.

Molecular Properties

Compound Namebis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate
PubChem CID70163771
Molecular FormulaC44H52N6O5
Molecular Weight744.94 g/mol
Exact Mass744.40
IUPAC Namebis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate
SMILESCOc1cc(C(C)N2CCN(c3ccc4ccccc4n3)CC2)ccc1O.COc1cc(C(C)N2CCN(c3ccc4ccccc4n3)CC2)ccc1O.O
InChIInChI=1S/2C22H25N3O2.H2O/c2*1-16(18-7-9-20(26)21(15-18)27-2)24-11-13-25(14-12-24)22-10-8-17-5-3-4-6-19(17)23-22;/h2*3-10,15-16,26H,11-14H2,1-2H3;1H2
InChIKeyKYPUJMNHEPTVJQ-UHFFFAOYSA-N
XLogP6.84
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate?
The IUPAC name of bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate (CID 70163771) is bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate.
What is the SMILES notation for bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate?
The canonical SMILES for bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate is COc1cc(C(C)N2CCN(c3ccc4ccccc4n3)CC2)ccc1O.COc1cc(C(C)N2CCN(c3ccc4ccccc4n3)CC2)ccc1O.O.
What is the InChIKey of bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate?
The InChIKey is KYPUJMNHEPTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25N3O2.H2O/c2*1-16(18-7-9-20(26)21(15-18)27-2)24-11-13-25(14-12-24)22-10-8-17-5-3-4-6-19(17)23-22;/h2*3-10,15-16,26H,11-14H2,1-2H3;1H2.
What are the key properties of bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate?
bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate has a molecular weight of 744.94 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-4-[1-(4-quinolin-2-ylpiperazin-1-yl)ethyl]phenol);hydrate is sourced from PubChem (CID 70163771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).