[3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate

C33H43N3O4 — CID 127043698

IUPAC[3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1
InChIInChI=1S/C33H43N3O4/c1-3-4-5-6-8-18-35-33(37)39-30-15-11-13-26(22-30)25-36(2)20-9-7-10-21-38-29-17-16-27-23-28-14-12-19-34-32(28)40-31(27)24-29/h11-17,19,22,24H,3-10,18,20-21,23,25H2,1-2H3,(H,35,37)
InChIKeyXYGHSWJYJDPEQM-UHFFFAOYSA-N
MW545.72 g/mol
LogP7.52
Rot. Bonds16

About [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate

[3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate (PubChem CID 127043698) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate
PubChem CID127043698
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name[3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1
InChIInChI=1S/C33H43N3O4/c1-3-4-5-6-8-18-35-33(37)39-30-15-11-13-26(22-30)25-36(2)20-9-7-10-21-38-29-17-16-27-23-28-14-12-19-34-32(28)40-31(27)24-29/h11-17,19,22,24H,3-10,18,20-21,23,25H2,1-2H3,(H,35,37)
InChIKeyXYGHSWJYJDPEQM-UHFFFAOYSA-N
XLogP7.52
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate?
The IUPAC name of [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate (CID 127043698) is [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1.
What is the InChIKey of [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate?
The InChIKey is XYGHSWJYJDPEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-3-4-5-6-8-18-35-33(37)39-30-15-11-13-26(22-30)25-36(2)20-9-7-10-21-38-29-17-16-27-23-28-14-12-19-34-32(28)40-31(27)24-29/h11-17,19,22,24H,3-10,18,20-21,23,25H2,1-2H3,(H,35,37).
What are the key properties of [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate?
[3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate has a molecular weight of 545.72 g/mol, XLogP of 7.52, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(5H-chromeno[2,3-b]pyridin-8-yloxy)pentyl-methylamino]methyl]phenyl] N-heptylcarbamate is sourced from PubChem (CID 127043698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).