4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide

About 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide

4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide (PubChem CID 178125451) has the molecular formula C29H32F3N5O2Se and a molecular weight of 618.56 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Name	4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide
PubChem CID	178125451
Molecular Formula	C29H32F3N5O2Se
Molecular Weight	618.56 g/mol
Exact Mass	619.17
IUPAC Name	4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide
SMILES	CNC(=O)c1ccc(OC)c(NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC[C@H]4N5C)cccn3c2[Se]C(F)(F)F)c1
InChI	InChI=1S/C29H32F3N5O2Se/c1-33-27(38)18-8-13-26(39-3)23(16-18)34-14-4-6-19-17-25-21(7-5-15-37(25)28(19)40-29(30,31)32)35-22-11-9-20-10-12-24(22)36(20)2/h5,7-8,13,15-17,20,22,24,34-35H,9-12,14H2,1-3H3,(H,33,38)/t20-,22-,24-/m1/s1
InChIKey	XQCAITSUJZNPBS-KIFXHHALSA-N
XLogP	3.66
TPSA	70.04 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide (CID 178125451) is 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide.

What is the SMILES notation for 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide?

The canonical SMILES for 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide is CNC(=O)c1ccc(OC)c(NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC[C@H]4N5C)cccn3c2[Se]C(F)(F)F)c1.

What is the InChIKey of 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide?

The InChIKey is XQCAITSUJZNPBS-KIFXHHALSA-N. The full InChI is InChI=1S/C29H32F3N5O2Se/c1-33-27(38)18-8-13-26(39-3)23(16-18)34-14-4-6-19-17-25-21(7-5-15-37(25)28(19)40-29(30,31)32)35-22-11-9-20-10-12-24(22)36(20)2/h5,7-8,13,15-17,20,22,24,34-35H,9-12,14H2,1-3H3,(H,33,38)/t20-,22-,24-/m1/s1.

What are the key properties of 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide?

4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 618.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-methyl-3-[3-[8-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 178125451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).