[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate

C25H25N3O5 — CID 10368032

IUPAC[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIInChI=1S/C25H25N3O5/c1-26-25(30)32-19-7-3-6-17(14-19)16-28(2)12-5-13-31-18-9-10-20-22(15-18)33-24-21(23(20)29)8-4-11-27-24/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,26,30)
InChIKeyNTBGNSLILYZHOK-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.96
Rot. Bonds8

About [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10368032) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10368032
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIInChI=1S/C25H25N3O5/c1-26-25(30)32-19-7-3-6-17(14-19)16-28(2)12-5-13-31-18-9-10-20-22(15-18)33-24-21(23(20)29)8-4-11-27-24/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,26,30)
InChIKeyNTBGNSLILYZHOK-UHFFFAOYSA-N
XLogP3.96
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate (CID 10368032) is [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1.
What is the InChIKey of [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is NTBGNSLILYZHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-26-25(30)32-19-7-3-6-17(14-19)16-28(2)12-5-13-31-18-9-10-20-22(15-18)33-24-21(23(20)29)8-4-11-27-24/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,26,30).
What are the key properties of [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 447.49 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10368032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).