bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol

C87H95Cl3N14O — CID 160792467

IUPACbis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol
SMILESCCc1ccc(C(NCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccc(CO)cc2)cc1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1
InChIInChI=1S/C31H35ClN4O.2C28H30ClN5/c1-2-23-3-7-25(8-4-23)31(26-9-5-24(22-37)6-10-26)34-15-16-35-17-19-36(20-18-35)30-13-14-33-29-21-27(32)11-12-28(29)30;2*29-25-6-7-26-27(20-25)31-13-10-28(26)34-18-16-32(17-19-34)14-15-33(21-23-4-2-1-3-5-23)22-24-8-11-30-12-9-24/h3-14,21,31,34,37H,2,15-20,22H2,1H3;2*1-13,20H,14-19,21-22H2
InChIKeySBZSAWNTPNLEIV-UHFFFAOYSA-N
MW1459.17 g/mol
LogP15.66
Rot. Bonds25

About bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol

bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol (PubChem CID 160792467) has the molecular formula C87H95Cl3N14O and a molecular weight of 1459.17 g/mol. Its IUPAC name is bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol.

Molecular Properties

Compound Namebis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol
PubChem CID160792467
Molecular FormulaC87H95Cl3N14O
Molecular Weight1459.17 g/mol
Exact Mass1456.69
IUPAC Namebis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol
SMILESCCc1ccc(C(NCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccc(CO)cc2)cc1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1
InChIInChI=1S/C31H35ClN4O.2C28H30ClN5/c1-2-23-3-7-25(8-4-23)31(26-9-5-24(22-37)6-10-26)34-15-16-35-17-19-36(20-18-35)30-13-14-33-29-21-27(32)11-12-28(29)30;2*29-25-6-7-26-27(20-25)31-13-10-28(26)34-18-16-32(17-19-34)14-15-33(21-23-4-2-1-3-5-23)22-24-8-11-30-12-9-24/h3-14,21,31,34,37H,2,15-20,22H2,1H3;2*1-13,20H,14-19,21-22H2
InChIKeySBZSAWNTPNLEIV-UHFFFAOYSA-N
XLogP15.66
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.17
LogP ≤ 515.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol with MolForge

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Related Compounds

N-benzyl-1-(7-chloroquinolin-4-yl)-N-(pyridin-4-ylmethyl)piperidin-4-amine;N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine
CID 157166603
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(1H-pyridin-4-ylmethyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 176517426
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
7-chloro-4-[4-[3-[4-[3-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]quinoline
CID 11840452
N-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethyl]pentanamide
CID 42704553
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 171975814
7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;sulfuric acid
CID 53353641
7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine
CID 126574934
7-chloro-4-[4-(3-piperazin-1-ylpropyl)piperazin-1-yl]quinoline
CID 125340732
7-chloro-4-(4-pentan-3-ylpiperazin-1-yl)quinoline;hydrochloride
CID 68858916
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-2-(dipropylamino)ethanone
CID 134130907
4-(4-benzylpiperazin-1-yl)-6-chloroquinoline
CID 43840532

Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol?
The IUPAC name of bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol (CID 160792467) is bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol.
What is the SMILES notation for bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol?
The canonical SMILES for bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol is CCc1ccc(C(NCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccc(CO)cc2)cc1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccncc4)CC3)ccnc2c1.
What is the InChIKey of bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol?
The InChIKey is SBZSAWNTPNLEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O.2C28H30ClN5/c1-2-23-3-7-25(8-4-23)31(26-9-5-24(22-37)6-10-26)34-15-16-35-17-19-36(20-18-35)30-13-14-33-29-21-27(32)11-12-28(29)30;2*29-25-6-7-26-27(20-25)31-13-10-28(26)34-18-16-32(17-19-34)14-15-33(21-23-4-2-1-3-5-23)22-24-8-11-30-12-9-24/h3-14,21,31,34,37H,2,15-20,22H2,1H3;2*1-13,20H,14-19,21-22H2.
What are the key properties of bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol?
bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol has a molecular weight of 1459.17 g/mol, XLogP of 15.66, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol is sourced from PubChem (CID 160792467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).