[3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate

C30H34N2O5 — CID 10896395

IUPAC[3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C30H34N2O5/c1-31-30(34)36-24-12-10-11-22(19-24)21-32(2)17-8-4-3-5-9-18-35-23-15-16-26-28(20-23)37-27-14-7-6-13-25(27)29(26)33/h6-7,10-16,19-20H,3-5,8-9,17-18,21H2,1-2H3,(H,31,34)
InChIKeyQKVHGMOFMMASRA-UHFFFAOYSA-N
MW502.61 g/mol
LogP6.13
Rot. Bonds12

About [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10896395) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10896395
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name[3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C30H34N2O5/c1-31-30(34)36-24-12-10-11-22(19-24)21-32(2)17-8-4-3-5-9-18-35-23-15-16-26-28(20-23)37-27-14-7-6-13-25(27)29(26)33/h6-7,10-16,19-20H,3-5,8-9,17-18,21H2,1-2H3,(H,31,34)
InChIKeyQKVHGMOFMMASRA-UHFFFAOYSA-N
XLogP6.13
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.13
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 [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate (CID 10896395) is [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.
What is the InChIKey of [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is QKVHGMOFMMASRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-31-30(34)36-24-12-10-11-22(19-24)21-32(2)17-8-4-3-5-9-18-35-23-15-16-26-28(20-23)37-27-14-7-6-13-25(27)29(26)33/h6-7,10-16,19-20H,3-5,8-9,17-18,21H2,1-2H3,(H,31,34).
What are the key properties of [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 502.61 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[7-(9-oxoxanthen-3-yl)oxyheptyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10896395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).