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

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

4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 178125898) has the molecular formula C30H34F3N5O3Se and a molecular weight of 648.59 g/mol. Its IUPAC name is 4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name	4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID	178125898
Molecular Formula	C30H34F3N5O3Se
Molecular Weight	648.59 g/mol
Exact Mass	649.18
IUPAC Name	4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILES	CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC[C@H]4N5CCO)cccn3c2[Se]C(F)(F)F)c(OC)c1
InChI	InChI=1S/C30H34F3N5O3Se/c1-34-28(40)19-7-10-24(27(18-19)41-2)35-13-3-5-20-17-26-22(6-4-14-38(26)29(20)42-30(31,32)33)36-23-11-8-21-9-12-25(23)37(21)15-16-39/h4,6-7,10,14,17-18,21,23,25,35-36,39H,8-9,11-13,15-16H2,1-2H3,(H,34,40)/t21-,23-,25-/m1/s1
InChIKey	IJIYONOKAXMJHL-GZGNHOFSSA-N
XLogP	3.02
TPSA	90.27 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 178125898) is 4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

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

The canonical SMILES for 4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC[C@H]4N5CCO)cccn3c2[Se]C(F)(F)F)c(OC)c1.

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

The InChIKey is IJIYONOKAXMJHL-GZGNHOFSSA-N. The full InChI is InChI=1S/C30H34F3N5O3Se/c1-34-28(40)19-7-10-24(27(18-19)41-2)35-13-3-5-20-17-26-22(6-4-14-38(26)29(20)42-30(31,32)33)36-23-11-8-21-9-12-25(23)37(21)15-16-39/h4,6-7,10,14,17-18,21,23,25,35-36,39H,8-9,11-13,15-16H2,1-2H3,(H,34,40)/t21-,23-,25-/m1/s1.

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

4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 648.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 178125898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).