methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane

C28H41F3N2O4 — CID 142826891

About methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane

methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane (PubChem CID 142826891) has the molecular formula C28H41F3N2O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane.

Molecular Properties

• Compound Name: methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane
• PubChem CID: 142826891
• Molecular Formula: C28H41F3N2O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.30
• IUPAC Name: methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane
• SMILES: CCC.COC(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)C1(C)CCC(NC3CCOCC3C)C1)C2
• InChI: InChI=1S/C25H33F3N2O4.C3H8/c1-15-14-34-9-6-21(15)29-18-4-7-24(2,12-18)23(32)30-8-5-19-16(13-30)10-17(25(26,27)28)11-20(19)22(31)33-3;1-3-2/h10-11,15,18,21,29H,4-9,12-14H2,1-3H3;3H2,1-2H3
• InChIKey: BHAHPFCLGWOERL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane?

The IUPAC name of methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane (CID 142826891) is methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane.

What is the SMILES notation for methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane?

The canonical SMILES for methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane is CCC.COC(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)C1(C)CCC(NC3CCOCC3C)C1)C2.

What is the InChIKey of methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane?

The InChIKey is BHAHPFCLGWOERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O4.C3H8/c1-15-14-34-9-6-21(15)29-18-4-7-24(2,12-18)23(32)30-8-5-19-16(13-30)10-17(25(26,27)28)11-20(19)22(31)33-3;1-3-2/h10-11,15,18,21,29H,4-9,12-14H2,1-3H3;3H2,1-2H3.

What are the key properties of methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane?

methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane has a molecular weight of 526.64 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane is sourced from PubChem (CID 142826891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).