2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one

C57H72N6O5 — CID 155108990

IUPAC2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCC(Oc2ccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cc2)CC1)N1CCC(Oc2ccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cc2)CC1
InChIInChI=1S/C57H72N6O5/c1-41(58-35-25-53(26-36-58)67-51-15-11-45(12-16-51)56(65)60-31-21-49(22-32-60)62-29-19-43-7-3-5-9-47(43)39-62)55(64)42(2)59-37-27-54(28-38-59)68-52-17-13-46(14-18-52)57(66)61-33-23-50(24-34-61)63-30-20-44-8-4-6-10-48(44)40-63/h3-18,41-42,49-50,53-54H,19-40H2,1-2H3
InChIKeyXCMPJOVIFOANCH-UHFFFAOYSA-N
MW921.24 g/mol
LogP7.75
Rot. Bonds12

About 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one

2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one (PubChem CID 155108990) has the molecular formula C57H72N6O5 and a molecular weight of 921.24 g/mol. Its IUPAC name is 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one
PubChem CID155108990
Molecular FormulaC57H72N6O5
Molecular Weight921.24 g/mol
Exact Mass920.56
IUPAC Name2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCC(Oc2ccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cc2)CC1)N1CCC(Oc2ccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cc2)CC1
InChIInChI=1S/C57H72N6O5/c1-41(58-35-25-53(26-36-58)67-51-15-11-45(12-16-51)56(65)60-31-21-49(22-32-60)62-29-19-43-7-3-5-9-47(43)39-62)55(64)42(2)59-37-27-54(28-38-59)68-52-17-13-46(14-18-52)57(66)61-33-23-50(24-34-61)63-30-20-44-8-4-6-10-48(44)40-63/h3-18,41-42,49-50,53-54H,19-40H2,1-2H3
InChIKeyXCMPJOVIFOANCH-UHFFFAOYSA-N
XLogP7.75
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.24
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one (CID 155108990) is 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one is CC(C(=O)C(C)N1CCC(Oc2ccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cc2)CC1)N1CCC(Oc2ccc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)cc2)CC1.
What is the InChIKey of 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one?
The InChIKey is XCMPJOVIFOANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72N6O5/c1-41(58-35-25-53(26-36-58)67-51-15-11-45(12-16-51)56(65)60-31-21-49(22-32-60)62-29-19-43-7-3-5-9-47(43)39-62)55(64)42(2)59-37-27-54(28-38-59)68-52-17-13-46(14-18-52)57(66)61-33-23-50(24-34-61)63-30-20-44-8-4-6-10-48(44)40-63/h3-18,41-42,49-50,53-54H,19-40H2,1-2H3.
What are the key properties of 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one?
2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one has a molecular weight of 921.24 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenoxy]piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 155108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).