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

C31H37N3O5 — CID 10721720

IUPAC[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIInChI=1S/C31H37N3O5/c1-3-4-5-6-7-16-33-31(36)38-25-12-8-11-23(20-25)22-34(2)18-10-19-37-24-14-15-26-28(21-24)39-30-27(29(26)35)13-9-17-32-30/h8-9,11-15,17,20-21H,3-7,10,16,18-19,22H2,1-2H3,(H,33,36)
InChIKeyYMUNYIHDWCEAKU-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.30
Rot. Bonds14

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

[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate (PubChem CID 10721720) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
PubChem CID10721720
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIInChI=1S/C31H37N3O5/c1-3-4-5-6-7-16-33-31(36)38-25-12-8-11-23(20-25)22-34(2)18-10-19-37-24-14-15-26-28(21-24)39-30-27(29(26)35)13-9-17-32-30/h8-9,11-15,17,20-21H,3-7,10,16,18-19,22H2,1-2H3,(H,33,36)
InChIKeyYMUNYIHDWCEAKU-UHFFFAOYSA-N
XLogP6.30
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.30
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-heptylcarbamate?
The IUPAC name of [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate (CID 10721720) is [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=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-heptylcarbamate?
The InChIKey is YMUNYIHDWCEAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-3-4-5-6-7-16-33-31(36)38-25-12-8-11-23(20-25)22-34(2)18-10-19-37-24-14-15-26-28(21-24)39-30-27(29(26)35)13-9-17-32-30/h8-9,11-15,17,20-21H,3-7,10,16,18-19,22H2,1-2H3,(H,33,36).
What are the key properties of [3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
[3-[[methyl-[3-(5-oxochromeno[2,3-b]pyridin-8-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate has a molecular weight of 531.65 g/mol, XLogP of 6.30, 14 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-heptylcarbamate is sourced from PubChem (CID 10721720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).