[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride

C27H25ClN2O5 — CID 45261793

IUPAC[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
SMILESCNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIInChI=1S/C27H24N2O5.ClH/c1-28-27(31)33-21-9-7-8-19(16-21)18-29(2)14-5-6-15-32-20-12-13-23-25(17-20)34-24-11-4-3-10-22(24)26(23)30;/h3-4,7-13,16-17H,14-15,18H2,1-2H3,(H,28,31);1H
InChIKeyFQPFEPDPZROXDD-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.60
Rot. Bonds6

About [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride

[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride (PubChem CID 45261793) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
PubChem CID45261793
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
SMILESCNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIInChI=1S/C27H24N2O5.ClH/c1-28-27(31)33-21-9-7-8-19(16-21)18-29(2)14-5-6-15-32-20-12-13-23-25(17-20)34-24-11-4-3-10-22(24)26(23)30;/h3-4,7-13,16-17H,14-15,18H2,1-2H3,(H,28,31);1H
InChIKeyFQPFEPDPZROXDD-UHFFFAOYSA-N
XLogP4.60
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride?
The IUPAC name of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride (CID 45261793) is [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride.
What is the SMILES notation for [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride?
The canonical SMILES for [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride is CNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl.
What is the InChIKey of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride?
The InChIKey is FQPFEPDPZROXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5.ClH/c1-28-27(31)33-21-9-7-8-19(16-21)18-29(2)14-5-6-15-32-20-12-13-23-25(17-20)34-24-11-4-3-10-22(24)26(23)30;/h3-4,7-13,16-17H,14-15,18H2,1-2H3,(H,28,31);1H.
What are the key properties of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride?
[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride has a molecular weight of 492.96 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybut-2-ynyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride is sourced from PubChem (CID 45261793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).