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

C28H31N3O5 — CID 10792213

IUPAC[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIInChI=1S/C28H31N3O5/c1-3-4-13-30-28(33)35-22-9-5-8-20(17-22)19-31(2)15-7-16-34-21-11-12-23-25(18-21)36-27-24(26(23)32)10-6-14-29-27/h5-6,8-12,14,17-18H,3-4,7,13,15-16,19H2,1-2H3,(H,30,33)
InChIKeyZYNRLEQFTJNNFH-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.13
Rot. Bonds11

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

[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (PubChem CID 10792213) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
PubChem CID10792213
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIInChI=1S/C28H31N3O5/c1-3-4-13-30-28(33)35-22-9-5-8-20(17-22)19-31(2)15-7-16-34-21-11-12-23-25(18-21)36-27-24(26(23)32)10-6-14-29-27/h5-6,8-12,14,17-18H,3-4,7,13,15-16,19H2,1-2H3,(H,30,33)
InChIKeyZYNRLEQFTJNNFH-UHFFFAOYSA-N
XLogP5.13
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.13
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'}

Analyze [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-butylcarbamate?
The IUPAC name of [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (CID 10792213) is [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is CCCCNC(=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-butylcarbamate?
The InChIKey is ZYNRLEQFTJNNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-3-4-13-30-28(33)35-22-9-5-8-20(17-22)19-31(2)15-7-16-34-21-11-12-23-25(18-21)36-27-24(26(23)32)10-6-14-29-27/h5-6,8-12,14,17-18H,3-4,7,13,15-16,19H2,1-2H3,(H,30,33).
What are the key properties of [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate has a molecular weight of 489.57 g/mol, XLogP of 5.13, 11 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-butylcarbamate is sourced from PubChem (CID 10792213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).