propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate

C28H37BrN2O4 — CID 126615448

About propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate

propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate (PubChem CID 126615448) has the molecular formula C28H37BrN2O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate
• PubChem CID: 126615448
• Molecular Formula: C28H37BrN2O4
• Molecular Weight: 545.52 g/mol
• Exact Mass: 544.19
• IUPAC Name: propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate
• SMILES: Cc1nc(CN(C)CC2CCOCC2)c(Br)c(-c2ccc3c(c2)CCCO3)c1CC(=O)OC(C)C
• InChI: InChI=1S/C28H37BrN2O4/c1-18(2)35-26(32)15-23-19(3)30-24(17-31(4)16-20-9-12-33-13-10-20)28(29)27(23)22-7-8-25-21(14-22)6-5-11-34-25/h7-8,14,18,20H,5-6,9-13,15-17H2,1-4H3
• InChIKey: VYECTLHWLDPJSF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate?

The IUPAC name of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate (CID 126615448) is propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate.

What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate?

The canonical SMILES for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate is Cc1nc(CN(C)CC2CCOCC2)c(Br)c(-c2ccc3c(c2)CCCO3)c1CC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate?

The InChIKey is VYECTLHWLDPJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN2O4/c1-18(2)35-26(32)15-23-19(3)30-24(17-31(4)16-20-9-12-33-13-10-20)28(29)27(23)22-7-8-25-21(14-22)6-5-11-34-25/h7-8,14,18,20H,5-6,9-13,15-17H2,1-4H3.

What are the key properties of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate?

propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate has a molecular weight of 545.52 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetate is sourced from PubChem (CID 126615448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).