N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine

C39H46N6O2 — CID 11262146

IUPACN-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)CC2
InChIInChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m0/s1
InChIKeyITAOAYUEHIWYBK-KDXMTYKHSA-N
MW630.84 g/mol
LogP7.19
Rot. Bonds13

About N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 11262146) has the molecular formula C39H46N6O2 and a molecular weight of 630.84 g/mol. Its IUPAC name is N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID11262146
Molecular FormulaC39H46N6O2
Molecular Weight630.84 g/mol
Exact Mass630.37
IUPAC NameN-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)CC2
InChIInChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m0/s1
InChIKeyITAOAYUEHIWYBK-KDXMTYKHSA-N
XLogP7.19
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 11262146) is N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)CC2.
What is the InChIKey of N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is ITAOAYUEHIWYBK-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m0/s1.
What are the key properties of N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 630.84 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[5-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]pentyl]triazol-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 11262146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).