2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline

C48H63N3 — CID 53325882

IUPAC2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCCc1cc(CCCCCN3CCc4ccccc4C3)cc(CCCCCN3CCc4ccccc4C3)c1)C2
InChIInChI=1S/C48H63N3/c1(13-28-49-31-25-43-19-7-10-22-46(43)37-49)4-16-40-34-41(17-5-2-14-29-50-32-26-44-20-8-11-23-47(44)38-50)36-42(35-40)18-6-3-15-30-51-33-27-45-21-9-12-24-48(45)39-51/h7-12,19-24,34-36H,1-6,13-18,25-33,37-39H2
InChIKeyDLZBBBGYPNUCAC-UHFFFAOYSA-N
MW682.05 g/mol
LogP10.00
Rot. Bonds18

About 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline

2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 53325882) has the molecular formula C48H63N3 and a molecular weight of 682.05 g/mol. Its IUPAC name is 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline
PubChem CID53325882
Molecular FormulaC48H63N3
Molecular Weight682.05 g/mol
Exact Mass681.50
IUPAC Name2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCCc1cc(CCCCCN3CCc4ccccc4C3)cc(CCCCCN3CCc4ccccc4C3)c1)C2
InChIInChI=1S/C48H63N3/c1(13-28-49-31-25-43-19-7-10-22-46(43)37-49)4-16-40-34-41(17-5-2-14-29-50-32-26-44-20-8-11-23-47(44)38-50)36-42(35-40)18-6-3-15-30-51-33-27-45-21-9-12-24-48(45)39-51/h7-12,19-24,34-36H,1-6,13-18,25-33,37-39H2
InChIKeyDLZBBBGYPNUCAC-UHFFFAOYSA-N
XLogP10.00
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.05
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline (CID 53325882) is 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(CCCCCc1cc(CCCCCN3CCc4ccccc4C3)cc(CCCCCN3CCc4ccccc4C3)c1)C2.
What is the InChIKey of 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DLZBBBGYPNUCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63N3/c1(13-28-49-31-25-43-19-7-10-22-46(43)37-49)4-16-40-34-41(17-5-2-14-29-50-32-26-44-20-8-11-23-47(44)38-50)36-42(35-40)18-6-3-15-30-51-33-27-45-21-9-12-24-48(45)39-51/h7-12,19-24,34-36H,1-6,13-18,25-33,37-39H2.
What are the key properties of 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline?
2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 682.05 g/mol, XLogP of 10.00, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 53325882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).