6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol

C43H54N4O5 — CID 70902265

IUPAC6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol
SMILESCCN(CC)CCCCCOc1cc(OCN(CC)CCCCCNc2cc(O)cc3ccc(-c4ccc5c(c4)OCO5)cc23)cc2ccncc12
InChIInChI=1S/C43H54N4O5/c1-4-46(5-2)20-11-8-12-22-49-42-28-37(24-35-17-19-44-29-39(35)42)50-30-47(6-3)21-10-7-9-18-45-40-27-36(48)23-34-14-13-32(25-38(34)40)33-15-16-41-43(26-33)52-31-51-41/h13-17,19,23-29,45,48H,4-12,18,20-22,30-31H2,1-3H3
InChIKeyDSXIPOQUQZRPRC-UHFFFAOYSA-N
MW706.93 g/mol
LogP9.32
Rot. Bonds21

About 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol

6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol (PubChem CID 70902265) has the molecular formula C43H54N4O5 and a molecular weight of 706.93 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol
PubChem CID70902265
Molecular FormulaC43H54N4O5
Molecular Weight706.93 g/mol
Exact Mass706.41
IUPAC Name6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol
SMILESCCN(CC)CCCCCOc1cc(OCN(CC)CCCCCNc2cc(O)cc3ccc(-c4ccc5c(c4)OCO5)cc23)cc2ccncc12
InChIInChI=1S/C43H54N4O5/c1-4-46(5-2)20-11-8-12-22-49-42-28-37(24-35-17-19-44-29-39(35)42)50-30-47(6-3)21-10-7-9-18-45-40-27-36(48)23-34-14-13-32(25-38(34)40)33-15-16-41-43(26-33)52-31-51-41/h13-17,19,23-29,45,48H,4-12,18,20-22,30-31H2,1-3H3
InChIKeyDSXIPOQUQZRPRC-UHFFFAOYSA-N
XLogP9.32
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol (CID 70902265) is 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol is CCN(CC)CCCCCOc1cc(OCN(CC)CCCCCNc2cc(O)cc3ccc(-c4ccc5c(c4)OCO5)cc23)cc2ccncc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol?
The InChIKey is DSXIPOQUQZRPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O5/c1-4-46(5-2)20-11-8-12-22-49-42-28-37(24-35-17-19-44-29-39(35)42)50-30-47(6-3)21-10-7-9-18-45-40-27-36(48)23-34-14-13-32(25-38(34)40)33-15-16-41-43(26-33)52-31-51-41/h13-17,19,23-29,45,48H,4-12,18,20-22,30-31H2,1-3H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol?
6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol has a molecular weight of 706.93 g/mol, XLogP of 9.32, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol is sourced from PubChem (CID 70902265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).