[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate

C25H29ClN2O5 — CID 91500258

About [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate

[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate (PubChem CID 91500258) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate
• PubChem CID: 91500258
• Molecular Formula: C25H29ClN2O5
• Molecular Weight: 472.97 g/mol
• Exact Mass: 472.18
• IUPAC Name: [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate
• SMILES: COc1cccc(Cc2c(C(OC(=O)NCC(C)C)C(C)C)oc3nc(Cl)ccc3c2=O)c1
• InChI: InChI=1S/C25H29ClN2O5/c1-14(2)13-27-25(30)33-22(15(3)4)23-19(12-16-7-6-8-17(11-16)31-5)21(29)18-9-10-20(26)28-24(18)32-23/h6-11,14-15,22H,12-13H2,1-5H3,(H,27,30)
• InChIKey: LFSDSSKMIXJGAX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.97
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate?

The IUPAC name of [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate (CID 91500258) is [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate.

What is the SMILES notation for [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate?

The canonical SMILES for [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate is COc1cccc(Cc2c(C(OC(=O)NCC(C)C)C(C)C)oc3nc(Cl)ccc3c2=O)c1.

What is the InChIKey of [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate?

The InChIKey is LFSDSSKMIXJGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-14(2)13-27-25(30)33-22(15(3)4)23-19(12-16-7-6-8-17(11-16)31-5)21(29)18-9-10-20(26)28-24(18)32-23/h6-11,14-15,22H,12-13H2,1-5H3,(H,27,30).

What are the key properties of [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate?

[1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate has a molecular weight of 472.97 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-chloro-3-[(3-methoxyphenyl)methyl]-4-oxopyrano[2,3-b]pyridin-2-yl]-2-methylpropyl] N-(2-methylpropyl)carbamate is sourced from PubChem (CID 91500258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).