[2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate

C27H26N2O5 — CID 11730201

IUPAC[2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)CN(CCCOc1ccc3c(=O)c4ccccc4oc3c1)CC2
InChIInChI=1S/C27H26N2O5/c1-28-27(31)33-21-8-7-18-11-13-29(17-19(18)15-21)12-4-14-32-20-9-10-23-25(16-20)34-24-6-3-2-5-22(24)26(23)30/h2-3,5-10,15-16H,4,11-14,17H2,1H3,(H,28,31)
InChIKeyGUFZMXQAUJGGTP-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.49
Rot. Bonds6

About [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate

[2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate (PubChem CID 11730201) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate
PubChem CID11730201
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)CN(CCCOc1ccc3c(=O)c4ccccc4oc3c1)CC2
InChIInChI=1S/C27H26N2O5/c1-28-27(31)33-21-8-7-18-11-13-29(17-19(18)15-21)12-4-14-32-20-9-10-23-25(16-20)34-24-6-3-2-5-22(24)26(23)30/h2-3,5-10,15-16H,4,11-14,17H2,1H3,(H,28,31)
InChIKeyGUFZMXQAUJGGTP-UHFFFAOYSA-N
XLogP4.49
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate?
The IUPAC name of [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate (CID 11730201) is [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate.
What is the SMILES notation for [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate?
The canonical SMILES for [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(c1)CN(CCCOc1ccc3c(=O)c4ccccc4oc3c1)CC2.
What is the InChIKey of [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate?
The InChIKey is GUFZMXQAUJGGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-28-27(31)33-21-8-7-18-11-13-29(17-19(18)15-21)12-4-14-32-20-9-10-23-25(16-20)34-24-6-3-2-5-22(24)26(23)30/h2-3,5-10,15-16H,4,11-14,17H2,1H3,(H,28,31).
What are the key properties of [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate?
[2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate has a molecular weight of 458.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(9-oxoxanthen-3-yl)oxypropyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-methylcarbamate is sourced from PubChem (CID 11730201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).